3-{[(Tert-butoxy)carbonyl]amino}-2-[(thiophen-2-yl)methyl]propanoic acid

HCID 22097751

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Basic information

CAS: 683219-17-2
Standard SMILES: CC(C)(C)OC(=O)NCC(Cc1cccs1)C(=O)O
InChIKey: PQFLLLRCYYNDDO-UHFFFAOYSA-N
Molecular formula: C13H19NO4S
Average molar mass: 285.36 g/mol
Monoisotopic mass: 285.10347926

Names & identifiers

Preferred name: 3-{[(Tert-butoxy)carbonyl]amino}-2-[(thiophen-2-yl)methyl]propanoic acid
IUPAC: 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-thiophen-2-ylpropanoic acid

Names & synonyms

683219-17-23-{[(tert-butoxy)carbonyl]amino}-2-[(thiophen-2-yl)methyl]propanoic acidDTXSID4011470391260670-56-1AB35675AB35677EN300-10711852-{[(tert-Butoxycarbonyl)amino]methyl}-3-(thiophen-2-yl)propanoic acid(R)-2-(TERT-BUTOXYCARBONYLAMINO-METHYL)-3-THIOPHEN-2-YL-PROPIONIC ACID(S)-2-(TERT-BUTOXYCARBONYLAMINO-METHYL)-3-THIOPHEN-2-YL-PROPIONIC ACIDI+/--[[[(1,1-Dimethylethoxy)carbonyl]amino]methyl]-2-thiophenepropanoic acid

Database identifiers

CAS: 683219-17-2
PubChem CID: 22097751
DTXSID: DTXSID401147039
Nikkaji: J3.119.928J

Properties

Computed structural properties

XLogP: 2.1
Topological polar surface area: 104 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 5
Rotatable bonds: 7
Heavy atoms: 19
Formal charge: 0
Complexity: 327

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