(3S)-3-amino-3-(3-nitrophenyl)propanoic acid

C9H10N2O4 — CID 706689

IUPAC(3S)-3-amino-3-(3-nitrophenyl)propanoic acid
SMILESN[C@@H](CC(=O)O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C9H10N2O4/c10-8(5-9(12)13)6-2-1-3-7(4-6)11(14)15/h1-4,8H,5,10H2,(H,12,13)/t8-/m0/s1
InChIKeySJBFILRQMRECCK-QMMMGPOBSA-N
MW210.19 g/mol
LogP1.07
Rot. Bonds4

About (3S)-3-amino-3-(3-nitrophenyl)propanoic acid

(3S)-3-amino-3-(3-nitrophenyl)propanoic acid (PubChem CID 706689) has the molecular formula C9H10N2O4 and a molecular weight of 210.19 g/mol. Its IUPAC name is (3S)-3-amino-3-(3-nitrophenyl)propanoic acid.

Molecular Properties

Compound Name(3S)-3-amino-3-(3-nitrophenyl)propanoic acid
PubChem CID706689
Molecular FormulaC9H10N2O4
Molecular Weight210.19 g/mol
Exact Mass210.06
IUPAC Name(3S)-3-amino-3-(3-nitrophenyl)propanoic acid
SMILESN[C@@H](CC(=O)O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C9H10N2O4/c10-8(5-9(12)13)6-2-1-3-7(4-6)11(14)15/h1-4,8H,5,10H2,(H,12,13)/t8-/m0/s1
InChIKeySJBFILRQMRECCK-QMMMGPOBSA-N
XLogP1.07
TPSA106.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.19
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-3-(3-nitrophenyl)propanoic acid?
The IUPAC name of (3S)-3-amino-3-(3-nitrophenyl)propanoic acid (CID 706689) is (3S)-3-amino-3-(3-nitrophenyl)propanoic acid.
What is the SMILES notation for (3S)-3-amino-3-(3-nitrophenyl)propanoic acid?
The canonical SMILES for (3S)-3-amino-3-(3-nitrophenyl)propanoic acid is N[C@@H](CC(=O)O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of (3S)-3-amino-3-(3-nitrophenyl)propanoic acid?
The InChIKey is SJBFILRQMRECCK-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H10N2O4/c10-8(5-9(12)13)6-2-1-3-7(4-6)11(14)15/h1-4,8H,5,10H2,(H,12,13)/t8-/m0/s1.
What are the key properties of (3S)-3-amino-3-(3-nitrophenyl)propanoic acid?
(3S)-3-amino-3-(3-nitrophenyl)propanoic acid has a molecular weight of 210.19 g/mol, XLogP of 1.07, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-3-(3-nitrophenyl)propanoic acid is sourced from PubChem (CID 706689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).