Boc-dap(Z)-OH

HCID 2755950

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Basic information

CAS: 65710-57-8
Standard SMILES: CC(C)(C)OC(=O)N[C@@H](CNC(=O)OCc1ccccc1)C(=O)O
InChIKey: QKMSMVGTLTVHLK-LBPRGKRZSA-N
Molecular formula: C16H22N2O6
Average molar mass: 338.36 g/mol
Monoisotopic mass: 338.14778642

Names & identifiers

Preferred name: Boc-dap(Z)-OH
IUPAC: (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(phenylmethoxycarbonylamino)propanoic acid
English name: BOC-DAP(Z)-OH
Molecular formula: C16H22N2O6
Molecular weight: 338.36

Names & synonyms

65710-57-8BOC-DAP(Z)-OHBoc-N3-Cbz- L-2,3-diaminopropionic acidBoc-Dap(Cbz)-OHMFCD08275856(S)-3-(((benzyloxy)carbonyl)amino)-2-((tert-butoxycarbonyl)amino)propanoic acid(2S)-3-{[(benzyloxy)carbonyl]amino}-2-{[(tert-butoxy)carbonyl]amino}propanoic acid(S)-2-[(tert-Butoxycarbonyl)amino]-3-(benzyloxycarbonylamino)propionic acid(2S)-3-(benzyloxycarbonylamino)-2-(tert-butoxycarbonylamino)propanoic acid(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(phenylmethoxycarbonylamino)propanoic acid(S)-2-(N-BOC-AMINO)-3-(N-CBZ-AMINO)PROPIONIC ACID(S)-3-Benzyloxycarbonylamino-2-(Boc-amino)propionic acid

Show more names

Boc-L-Dap(Z)-OHBoc-Dap(Cbz)BOC-DAP(Z)-OH USP/EP/BP(Tert-Butoxy)Carbonyl Dap(Z)-OHN2-Boc-N3-Cbz-L-2,3-diaminopropionic acid(S)-3-CBZ-AMINO-2-BOC-AMINO PROPIONIC ACID

Boc-Dap (Z)-OHSCHEMBL1022494(S)-2-(N-BOC-AMINODTXSID00984255QKMSMVGTLTVHLK-LBPRGKRZSA-NAKOS005146393AKOS007930331AC-5656

Database identifiers

CAS: 65710-57-8
PubChem CID: 2755950
DTXSID: DTXSID00984255
Nikkaji: J1.784.975A

Properties

Computed structural properties

XLogP: 1.8
Topological polar surface area: 114 Å²
Hydrogen bond donors: 3
Hydrogen bond acceptors: 6
Rotatable bonds: 9
Heavy atoms: 24
Formal charge: 0
Complexity: 440

Physicochemical properties

Melting point: 47 · 47-49 °C(Solvent: Dichloromethane)
Boiling point: 548.7 · 548.7±50.0 °C(Predicted)
Density: 1.235 · 1.235
storage temp.: 2 · 2-8°C
form: Solid
pka: 3.68 · 3.68±0.10(Predicted)
color: White to off-white
InChI: InChI=1S/C16H22N2O6/c1-16(2,3)24-15(22)18-12(13(19)20)9-17-14(21)23-10-11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3,(H,17,21)(H,18,22)(H,19,20)/t12-/m0/s1
InChIKey: QKMSMVGTLTVHLK-LBPRGKRZSA-N
SMILES: C(O)(=O)[C@H](CNC(OCC1=CC=CC=C1)=O)NC(OC(C)(C)C)=O
CAS DataBase Reference: 65710 · 65710-57-8
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P264-P270-P271-P280-P302+P352-P304+P340-P305+P351+P338-P330-P362+P364-P403+P233-P405-P501
HS Code: 2924297099 · 2924297099

Safety & regulation

Safety data

hs_code: 2924297099
Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H302-H315-H319-H335
Precautionary statements: P261-P264-P270-P271-P280-P302+P352-P304+P340-P305+P351+P338-P330-P362+P364-P403+P233-P405-P501