3-(((Benzyloxy)carbonyl)amino)-3-methylbutanoic acid

HCID 14551007

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Basic information

CAS: 51219-55-7
Standard SMILES: CC(C)(CC(=O)O)NC(=O)OCc1ccccc1
InChIKey: LVFPDQUAUOUBPO-UHFFFAOYSA-N
Molecular formula: C13H17NO4
Average molar mass: 251.28 g/mol
Monoisotopic mass: 251.11575802

Names & identifiers

Preferred name: 3-(((Benzyloxy)carbonyl)amino)-3-methylbutanoic acid
IUPAC: 3-methyl-3-(phenylmethoxycarbonylamino)butanoic acid
English name: 3-{[(benzyloxy)carbonyl]aMino}-3-Methylbutanoic acid
Molecular formula: C13H17NO4
Molecular weight: 251.28

Names & synonyms

51219-55-73-(((Benzyloxy)carbonyl)amino)-3-methylbutanoic acid3-{[(benzyloxy)carbonyl]amino}-3-methylbutanoic acid3-(benzyloxycarbonylamino)-3-methylbutanoic acid3-methyl-3-(phenylmethoxycarbonylamino)butanoic acidN-Cbz-3-amino-3-methylbutanoic acidMFCD18206364SCHEMBL8477233-(((Benzyloxy)carbonyl)amino)-3-methylbutanoicacidDTXSID00561606LVFPDQUAUOUBPO-UHFFFAOYSA-NBCA21955

Show more names

Butanoic acid, 3-methyl-3-[[(phenylmethoxy)carbonyl]amino]-

AKOS013998486DA-05333CS-03083723-benzyloxycarbonylamino-3-methyl-butyric acid3-Benzyloxycarbonylamino-3-methylbutanoic acidEN300-117755F796083-(benzyloxycarbonylamino)-3-methyl-butanoic acid

Database identifiers

CAS: 51219-55-7
PubChem CID: 14551007
DTXSID: DTXSID00561606
Nikkaji: J2.273.206D

Properties

Computed structural properties

XLogP: 1.6
Topological polar surface area: 75.6 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 4
Rotatable bonds: 6
Heavy atoms: 18
Formal charge: 0
Complexity: 295

Physicochemical properties

storage temp.: 2 · 2-8°C
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 264 · P264-P280-P302+P352-P321-P332+P313-P362-P305+P351+P338-P337+P313-P261-P271-P304+P340-P312-P403+P233-P405-P501

Safety & regulation

Safety data

Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H315-H319-H335
Precautionary statements: P264-P280-P302+P352-P321-P332+P313-P362-P305+P351+P338-P337+P313-P261-P271-P304+P340-P312-P403+P233-P405-P501