[[(2S)-2-amino-3-hydroxypropanoyl]amino] benzoate

C10H12N2O4 — CID 86740598

IUPAC[[(2S)-2-amino-3-hydroxypropanoyl]amino] benzoate
SMILESN[C@@H](CO)C(=O)NOC(=O)c1ccccc1
InChIInChI=1S/C10H12N2O4/c11-8(6-13)9(14)12-16-10(15)7-4-2-1-3-5-7/h1-5,8,13H,6,11H2,(H,12,14)/t8-/m0/s1
InChIKeyCZGNIUOFGQVSCY-QMMMGPOBSA-N
MW224.22 g/mol
LogP-0.81
Rot. Bonds3

About [[(2S)-2-amino-3-hydroxypropanoyl]amino] benzoate

[[(2S)-2-amino-3-hydroxypropanoyl]amino] benzoate (PubChem CID 86740598) has the molecular formula C10H12N2O4 and a molecular weight of 224.22 g/mol. Its IUPAC name is [[(2S)-2-amino-3-hydroxypropanoyl]amino] benzoate.

Molecular Properties

Compound Name[[(2S)-2-amino-3-hydroxypropanoyl]amino] benzoate
PubChem CID86740598
Molecular FormulaC10H12N2O4
Molecular Weight224.22 g/mol
Exact Mass224.08
IUPAC Name[[(2S)-2-amino-3-hydroxypropanoyl]amino] benzoate
SMILESN[C@@H](CO)C(=O)NOC(=O)c1ccccc1
InChIInChI=1S/C10H12N2O4/c11-8(6-13)9(14)12-16-10(15)7-4-2-1-3-5-7/h1-5,8,13H,6,11H2,(H,12,14)/t8-/m0/s1
InChIKeyCZGNIUOFGQVSCY-QMMMGPOBSA-N
XLogP-0.81
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.22
LogP ≤ 5-0.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [[(2S)-2-amino-3-hydroxypropanoyl]amino] benzoate?
The IUPAC name of [[(2S)-2-amino-3-hydroxypropanoyl]amino] benzoate (CID 86740598) is [[(2S)-2-amino-3-hydroxypropanoyl]amino] benzoate.
What is the SMILES notation for [[(2S)-2-amino-3-hydroxypropanoyl]amino] benzoate?
The canonical SMILES for [[(2S)-2-amino-3-hydroxypropanoyl]amino] benzoate is N[C@@H](CO)C(=O)NOC(=O)c1ccccc1.
What is the InChIKey of [[(2S)-2-amino-3-hydroxypropanoyl]amino] benzoate?
The InChIKey is CZGNIUOFGQVSCY-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H12N2O4/c11-8(6-13)9(14)12-16-10(15)7-4-2-1-3-5-7/h1-5,8,13H,6,11H2,(H,12,14)/t8-/m0/s1.
What are the key properties of [[(2S)-2-amino-3-hydroxypropanoyl]amino] benzoate?
[[(2S)-2-amino-3-hydroxypropanoyl]amino] benzoate has a molecular weight of 224.22 g/mol, XLogP of -0.81, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2S)-2-amino-3-hydroxypropanoyl]amino] benzoate is sourced from PubChem (CID 86740598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).