2-[4-[(2S)-3-methoxy-3-oxo-2-(phenylmethoxycarbonylamino)propyl]imidazol-1-yl]acetic acid

C17H19N3O6 — CID 101337055

IUPAC2-[4-[(2S)-3-methoxy-3-oxo-2-(phenylmethoxycarbonylamino)propyl]imidazol-1-yl]acetic acid
SMILESCOC(=O)[C@H](Cc1cn(CC(=O)O)cn1)NC(=O)OCc1ccccc1
InChIInChI=1S/C17H19N3O6/c1-25-16(23)14(7-13-8-20(11-18-13)9-15(21)22)19-17(24)26-10-12-5-3-2-4-6-12/h2-6,8,11,14H,7,9-10H2,1H3,(H,19,24)(H,21,22)/t14-/m0/s1
InChIKeyAUOSRZKAQUPLNT-AWEZNQCLSA-N
MW361.35 g/mol
LogP0.98
Rot. Bonds8

About 2-[4-[(2S)-3-methoxy-3-oxo-2-(phenylmethoxycarbonylamino)propyl]imidazol-1-yl]acetic acid

2-[4-[(2S)-3-methoxy-3-oxo-2-(phenylmethoxycarbonylamino)propyl]imidazol-1-yl]acetic acid (PubChem CID 101337055) has the molecular formula C17H19N3O6 and a molecular weight of 361.35 g/mol. Its IUPAC name is 2-[4-[(2S)-3-methoxy-3-oxo-2-(phenylmethoxycarbonylamino)propyl]imidazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[(2S)-3-methoxy-3-oxo-2-(phenylmethoxycarbonylamino)propyl]imidazol-1-yl]acetic acid
PubChem CID101337055
Molecular FormulaC17H19N3O6
Molecular Weight361.35 g/mol
Exact Mass361.13
IUPAC Name2-[4-[(2S)-3-methoxy-3-oxo-2-(phenylmethoxycarbonylamino)propyl]imidazol-1-yl]acetic acid
SMILESCOC(=O)[C@H](Cc1cn(CC(=O)O)cn1)NC(=O)OCc1ccccc1
InChIInChI=1S/C17H19N3O6/c1-25-16(23)14(7-13-8-20(11-18-13)9-15(21)22)19-17(24)26-10-12-5-3-2-4-6-12/h2-6,8,11,14H,7,9-10H2,1H3,(H,19,24)(H,21,22)/t14-/m0/s1
InChIKeyAUOSRZKAQUPLNT-AWEZNQCLSA-N
XLogP0.98
TPSA119.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.35
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[4-[(2S)-3-methoxy-3-oxo-2-(phenylmethoxycarbonylamino)propyl]imidazol-1-yl]acetic 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

benzyl (2S)-2-acetamido-3-(1-benzylimidazol-4-yl)propanoate
CID 54045687
methyl (2S)-3-(1-benzylimidazol-4-yl)-2-(ethylamino)propanoate
CID 70857209
methyl 3-phenyl-2-[(4-phenylphenyl)methoxycarbonylamino]propanoate
CID 12990920
methyl 2-(phenylmethoxycarbonylamino)butanoate
CID 562283
methyl (2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoate
CID 6999535
methyl 3-[4-(hydroxymethyl)phenyl]-2-(phenylmethoxycarbonylamino)propanoate
CID 67401665
methyl 3-(4-ethylphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 59585305
methyl 3-(4-aminophenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 118308465
CID 10887775
CID 10887775
methyl 2,3-bis(phenylmethoxycarbonylamino)propanoate
CID 130148530
methyl (2R)-3-(chloroamino)-2-(phenylmethoxycarbonylamino)propanoate
CID 89131387
benzyl 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 4283517

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2S)-3-methoxy-3-oxo-2-(phenylmethoxycarbonylamino)propyl]imidazol-1-yl]acetic acid?
The IUPAC name of 2-[4-[(2S)-3-methoxy-3-oxo-2-(phenylmethoxycarbonylamino)propyl]imidazol-1-yl]acetic acid (CID 101337055) is 2-[4-[(2S)-3-methoxy-3-oxo-2-(phenylmethoxycarbonylamino)propyl]imidazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[(2S)-3-methoxy-3-oxo-2-(phenylmethoxycarbonylamino)propyl]imidazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-[(2S)-3-methoxy-3-oxo-2-(phenylmethoxycarbonylamino)propyl]imidazol-1-yl]acetic acid is COC(=O)[C@H](Cc1cn(CC(=O)O)cn1)NC(=O)OCc1ccccc1.
What is the InChIKey of 2-[4-[(2S)-3-methoxy-3-oxo-2-(phenylmethoxycarbonylamino)propyl]imidazol-1-yl]acetic acid?
The InChIKey is AUOSRZKAQUPLNT-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H19N3O6/c1-25-16(23)14(7-13-8-20(11-18-13)9-15(21)22)19-17(24)26-10-12-5-3-2-4-6-12/h2-6,8,11,14H,7,9-10H2,1H3,(H,19,24)(H,21,22)/t14-/m0/s1.
What are the key properties of 2-[4-[(2S)-3-methoxy-3-oxo-2-(phenylmethoxycarbonylamino)propyl]imidazol-1-yl]acetic acid?
2-[4-[(2S)-3-methoxy-3-oxo-2-(phenylmethoxycarbonylamino)propyl]imidazol-1-yl]acetic acid has a molecular weight of 361.35 g/mol, XLogP of 0.98, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2S)-3-methoxy-3-oxo-2-(phenylmethoxycarbonylamino)propyl]imidazol-1-yl]acetic acid is sourced from PubChem (CID 101337055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).