(2S)-2-(hydroxyamino)-3-phenylpropanoic acid

C9H11NO3 — CID 18605013

IUPAC(2S)-2-(hydroxyamino)-3-phenylpropanoic acid
SMILESO=C(O)[C@H](Cc1ccccc1)NO
InChIInChI=1S/C9H11NO3/c11-9(12)8(10-13)6-7-4-2-1-3-5-7/h1-5,8,10,13H,6H2,(H,11,12)/t8-/m0/s1
InChIKeyVTPJSQTVPKSYCB-QMMMGPOBSA-N
MW181.19 g/mol
LogP0.66
Rot. Bonds4

About (2S)-2-(hydroxyamino)-3-phenylpropanoic acid

(2S)-2-(hydroxyamino)-3-phenylpropanoic acid (PubChem CID 18605013) has the molecular formula C9H11NO3 and a molecular weight of 181.19 g/mol. Its IUPAC name is (2S)-2-(hydroxyamino)-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-(hydroxyamino)-3-phenylpropanoic acid
PubChem CID18605013
Molecular FormulaC9H11NO3
Molecular Weight181.19 g/mol
Exact Mass181.07
IUPAC Name(2S)-2-(hydroxyamino)-3-phenylpropanoic acid
SMILESO=C(O)[C@H](Cc1ccccc1)NO
InChIInChI=1S/C9H11NO3/c11-9(12)8(10-13)6-7-4-2-1-3-5-7/h1-5,8,10,13H,6H2,(H,11,12)/t8-/m0/s1
InChIKeyVTPJSQTVPKSYCB-QMMMGPOBSA-N
XLogP0.66
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.19
LogP ≤ 50.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2S)-2-(hydroxyamino)-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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(hydroxyamino)-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-(hydroxyamino)-3-phenylpropanoic acid (CID 18605013) is (2S)-2-(hydroxyamino)-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-(hydroxyamino)-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-(hydroxyamino)-3-phenylpropanoic acid is O=C(O)[C@H](Cc1ccccc1)NO.
What is the InChIKey of (2S)-2-(hydroxyamino)-3-phenylpropanoic acid?
The InChIKey is VTPJSQTVPKSYCB-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H11NO3/c11-9(12)8(10-13)6-7-4-2-1-3-5-7/h1-5,8,10,13H,6H2,(H,11,12)/t8-/m0/s1.
What are the key properties of (2S)-2-(hydroxyamino)-3-phenylpropanoic acid?
(2S)-2-(hydroxyamino)-3-phenylpropanoic acid has a molecular weight of 181.19 g/mol, XLogP of 0.66, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(hydroxyamino)-3-phenylpropanoic acid is sourced from PubChem (CID 18605013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).