(2S)-3-(carbamoylamino)-2-(phenylmethoxycarbonylamino)propanoic acid

C12H15N3O5 — CID 89488315

IUPAC(2S)-3-(carbamoylamino)-2-(phenylmethoxycarbonylamino)propanoic acid
SMILESNC(=O)NC[C@H](NC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C12H15N3O5/c13-11(18)14-6-9(10(16)17)15-12(19)20-7-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,15,19)(H,16,17)(H3,13,14,18)/t9-/m0/s1
InChIKeyXYFCPACIBGZQNX-VIFPVBQESA-N
MW281.27 g/mol
LogP0.03
Rot. Bonds6

About (2S)-3-(carbamoylamino)-2-(phenylmethoxycarbonylamino)propanoic acid

(2S)-3-(carbamoylamino)-2-(phenylmethoxycarbonylamino)propanoic acid (PubChem CID 89488315) has the molecular formula C12H15N3O5 and a molecular weight of 281.27 g/mol. Its IUPAC name is (2S)-3-(carbamoylamino)-2-(phenylmethoxycarbonylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-3-(carbamoylamino)-2-(phenylmethoxycarbonylamino)propanoic acid
PubChem CID89488315
Molecular FormulaC12H15N3O5
Molecular Weight281.27 g/mol
Exact Mass281.10
IUPAC Name(2S)-3-(carbamoylamino)-2-(phenylmethoxycarbonylamino)propanoic acid
SMILESNC(=O)NC[C@H](NC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C12H15N3O5/c13-11(18)14-6-9(10(16)17)15-12(19)20-7-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,15,19)(H,16,17)(H3,13,14,18)/t9-/m0/s1
InChIKeyXYFCPACIBGZQNX-VIFPVBQESA-N
XLogP0.03
TPSA130.75 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.27
LogP ≤ 50.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze (2S)-3-(carbamoylamino)-2-(phenylmethoxycarbonylamino)propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-3-(benzylamino)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 91872599
methyl 2,3-bis(phenylmethoxycarbonylamino)propanoate
CID 130148530
ethyl 2,3-bis(phenylmethoxycarbonylamino)propanoate
CID 130151248
4-iodo-2-(phenylmethoxycarbonylamino)butanoic acid
CID 18788291
sodium;(2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoic acid;hydride
CID 173433388
benzyl N-(1,3-diamino-1-oxopropan-2-yl)carbamate
CID 130155607
(2S)-2-(phenylmethoxycarbonylamino)-3-(4-phenylphenyl)propanoic acid
CID 7010375
(2S)-4-aminooxy-2-(phenylmethoxycarbonylamino)butanoic acid
CID 165477509
5-hydroxy-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 14075005
(2S)-3-(dimethylamino)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 11747521
(2R)-3-cyano-2-(phenylmethoxycarbonylamino)propanoic acid
CID 12771374
2-(phenylmethoxycarbonylamino)pent-4-ynoic acid
CID 15453291

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(carbamoylamino)-2-(phenylmethoxycarbonylamino)propanoic acid?
The IUPAC name of (2S)-3-(carbamoylamino)-2-(phenylmethoxycarbonylamino)propanoic acid (CID 89488315) is (2S)-3-(carbamoylamino)-2-(phenylmethoxycarbonylamino)propanoic acid.
What is the SMILES notation for (2S)-3-(carbamoylamino)-2-(phenylmethoxycarbonylamino)propanoic acid?
The canonical SMILES for (2S)-3-(carbamoylamino)-2-(phenylmethoxycarbonylamino)propanoic acid is NC(=O)NC[C@H](NC(=O)OCc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-3-(carbamoylamino)-2-(phenylmethoxycarbonylamino)propanoic acid?
The InChIKey is XYFCPACIBGZQNX-VIFPVBQESA-N. The full InChI is InChI=1S/C12H15N3O5/c13-11(18)14-6-9(10(16)17)15-12(19)20-7-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,15,19)(H,16,17)(H3,13,14,18)/t9-/m0/s1.
What are the key properties of (2S)-3-(carbamoylamino)-2-(phenylmethoxycarbonylamino)propanoic acid?
(2S)-3-(carbamoylamino)-2-(phenylmethoxycarbonylamino)propanoic acid has a molecular weight of 281.27 g/mol, XLogP of 0.03, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(carbamoylamino)-2-(phenylmethoxycarbonylamino)propanoic acid is sourced from PubChem (CID 89488315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).