(2S)-2-[[2-[hydroxy(oxido)amino]phenyl]methoxycarbonylamino]-3-phenylpropanoic acid

C17H17N2O6- — CID 163160704

IUPAC(2S)-2-[[2-[hydroxy(oxido)amino]phenyl]methoxycarbonylamino]-3-phenylpropanoic acid
SMILESO=C(N[C@@H](Cc1ccccc1)C(=O)O)OCc1ccccc1N([O-])O
InChIInChI=1S/C17H17N2O6/c20-16(21)14(10-12-6-2-1-3-7-12)18-17(22)25-11-13-8-4-5-9-15(13)19(23)24/h1-9,14,23H,10-11H2,(H,18,22)(H,20,21)/q-1/t14-/m0/s1
InChIKeyNUMGVAIULLGLLF-AWEZNQCLSA-N
MW345.33 g/mol
LogP2.30
Rot. Bonds7

About (2S)-2-[[2-[hydroxy(oxido)amino]phenyl]methoxycarbonylamino]-3-phenylpropanoic acid

(2S)-2-[[2-[hydroxy(oxido)amino]phenyl]methoxycarbonylamino]-3-phenylpropanoic acid (PubChem CID 163160704) has the molecular formula C17H17N2O6- and a molecular weight of 345.33 g/mol. Its IUPAC name is (2S)-2-[[2-[hydroxy(oxido)amino]phenyl]methoxycarbonylamino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-[hydroxy(oxido)amino]phenyl]methoxycarbonylamino]-3-phenylpropanoic acid
PubChem CID163160704
Molecular FormulaC17H17N2O6-
Molecular Weight345.33 g/mol
Exact Mass345.11
IUPAC Name(2S)-2-[[2-[hydroxy(oxido)amino]phenyl]methoxycarbonylamino]-3-phenylpropanoic acid
SMILESO=C(N[C@@H](Cc1ccccc1)C(=O)O)OCc1ccccc1N([O-])O
InChIInChI=1S/C17H17N2O6/c20-16(21)14(10-12-6-2-1-3-7-12)18-17(22)25-11-13-8-4-5-9-15(13)19(23)24/h1-9,14,23H,10-11H2,(H,18,22)(H,20,21)/q-1/t14-/m0/s1
InChIKeyNUMGVAIULLGLLF-AWEZNQCLSA-N
XLogP2.30
TPSA122.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.33
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2S)-2-[[2-[hydroxy(oxido)amino]phenyl]methoxycarbonylamino]-3-phenylpropanoic 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)-2-[[carboxy-[2-[hydroxy(oxido)amino]phenyl]methoxy]carbonylamino]-3-phenylpropanoic acid
CID 10178454
(2S)-2-(phenylmethoxycarbonylamino)-3-(4-phenylphenyl)propanoic acid
CID 7010375
(2R)-2-[[(2R)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoic acid
CID 78319243
(2S)-3-(4-aminophenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 22309274
(2S)-3-phenyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoic acid
CID 59254472
(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoic acid;prop-2-enylazanide
CID 131718648
(2S)-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid
CID 18601092
(2R)-2-(phenylmethoxycarbonylamino)-3-pyridin-4-ylpropanoic acid
CID 91872585
3-(2-methylphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 22309216
ethane;2-[[4-(methoxymethyl)phenyl]methoxycarbonylamino]-3-phenylpropanoic acid
CID 90811046
3-(4-carbamoylphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 22309263
3-phenyl-2-[[3-phenyl-2-(prop-2-enoxycarbonylamino)propanoyl]amino]propanoic acid
CID 20643463

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[hydroxy(oxido)amino]phenyl]methoxycarbonylamino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[[2-[hydroxy(oxido)amino]phenyl]methoxycarbonylamino]-3-phenylpropanoic acid (CID 163160704) is (2S)-2-[[2-[hydroxy(oxido)amino]phenyl]methoxycarbonylamino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[[2-[hydroxy(oxido)amino]phenyl]methoxycarbonylamino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[[2-[hydroxy(oxido)amino]phenyl]methoxycarbonylamino]-3-phenylpropanoic acid is O=C(N[C@@H](Cc1ccccc1)C(=O)O)OCc1ccccc1N([O-])O.
What is the InChIKey of (2S)-2-[[2-[hydroxy(oxido)amino]phenyl]methoxycarbonylamino]-3-phenylpropanoic acid?
The InChIKey is NUMGVAIULLGLLF-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H17N2O6/c20-16(21)14(10-12-6-2-1-3-7-12)18-17(22)25-11-13-8-4-5-9-15(13)19(23)24/h1-9,14,23H,10-11H2,(H,18,22)(H,20,21)/q-1/t14-/m0/s1.
What are the key properties of (2S)-2-[[2-[hydroxy(oxido)amino]phenyl]methoxycarbonylamino]-3-phenylpropanoic acid?
(2S)-2-[[2-[hydroxy(oxido)amino]phenyl]methoxycarbonylamino]-3-phenylpropanoic acid has a molecular weight of 345.33 g/mol, XLogP of 2.30, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[hydroxy(oxido)amino]phenyl]methoxycarbonylamino]-3-phenylpropanoic acid is sourced from PubChem (CID 163160704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).