(2S)-2-amino-3-[4-amino-2-(2-carboxyethyl)phenyl]propanoic acid

C12H16N2O4 — CID 118722886

IUPAC(2S)-2-amino-3-[4-amino-2-(2-carboxyethyl)phenyl]propanoic acid
SMILESNc1ccc(C[C@H](N)C(=O)O)c(CCC(=O)O)c1
InChIInChI=1S/C12H16N2O4/c13-9-3-1-8(6-10(14)12(17)18)7(5-9)2-4-11(15)16/h1,3,5,10H,2,4,6,13-14H2,(H,15,16)(H,17,18)/t10-/m0/s1
InChIKeyOWBDWFBFPWPEAS-JTQLQIEISA-N
MW252.27 g/mol
LogP0.24
Rot. Bonds6

About (2S)-2-amino-3-[4-amino-2-(2-carboxyethyl)phenyl]propanoic acid

(2S)-2-amino-3-[4-amino-2-(2-carboxyethyl)phenyl]propanoic acid (PubChem CID 118722886) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is (2S)-2-amino-3-[4-amino-2-(2-carboxyethyl)phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[4-amino-2-(2-carboxyethyl)phenyl]propanoic acid
PubChem CID118722886
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC Name(2S)-2-amino-3-[4-amino-2-(2-carboxyethyl)phenyl]propanoic acid
SMILESNc1ccc(C[C@H](N)C(=O)O)c(CCC(=O)O)c1
InChIInChI=1S/C12H16N2O4/c13-9-3-1-8(6-10(14)12(17)18)7(5-9)2-4-11(15)16/h1,3,5,10H,2,4,6,13-14H2,(H,15,16)(H,17,18)/t10-/m0/s1
InChIKeyOWBDWFBFPWPEAS-JTQLQIEISA-N
XLogP0.24
TPSA126.64 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 50.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[4-amino-2-(2-carboxyethyl)phenyl]propanoic acid?
The IUPAC name of (2S)-2-amino-3-[4-amino-2-(2-carboxyethyl)phenyl]propanoic acid (CID 118722886) is (2S)-2-amino-3-[4-amino-2-(2-carboxyethyl)phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[4-amino-2-(2-carboxyethyl)phenyl]propanoic acid?
The canonical SMILES for (2S)-2-amino-3-[4-amino-2-(2-carboxyethyl)phenyl]propanoic acid is Nc1ccc(C[C@H](N)C(=O)O)c(CCC(=O)O)c1.
What is the InChIKey of (2S)-2-amino-3-[4-amino-2-(2-carboxyethyl)phenyl]propanoic acid?
The InChIKey is OWBDWFBFPWPEAS-JTQLQIEISA-N. The full InChI is InChI=1S/C12H16N2O4/c13-9-3-1-8(6-10(14)12(17)18)7(5-9)2-4-11(15)16/h1,3,5,10H,2,4,6,13-14H2,(H,15,16)(H,17,18)/t10-/m0/s1.
What are the key properties of (2S)-2-amino-3-[4-amino-2-(2-carboxyethyl)phenyl]propanoic acid?
(2S)-2-amino-3-[4-amino-2-(2-carboxyethyl)phenyl]propanoic acid has a molecular weight of 252.27 g/mol, XLogP of 0.24, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[4-amino-2-(2-carboxyethyl)phenyl]propanoic acid is sourced from PubChem (CID 118722886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).