(2S)-2-(4-amino-3-nitrophenyl)propanoic acid

C9H10N2O4 — CID 95732360

IUPAC(2S)-2-(4-amino-3-nitrophenyl)propanoic acid
SMILESC[C@H](C(=O)O)c1ccc(N)c([N+](=O)[O-])c1
InChIInChI=1S/C9H10N2O4/c1-5(9(12)13)6-2-3-7(10)8(4-6)11(14)15/h2-5H,10H2,1H3,(H,12,13)/t5-/m0/s1
InChIKeyBKSYOYRLJJVUAN-YFKPBYRVSA-N
MW210.19 g/mol
LogP1.37
Rot. Bonds3

About (2S)-2-(4-amino-3-nitrophenyl)propanoic acid

(2S)-2-(4-amino-3-nitrophenyl)propanoic acid (PubChem CID 95732360) has the molecular formula C9H10N2O4 and a molecular weight of 210.19 g/mol. Its IUPAC name is (2S)-2-(4-amino-3-nitrophenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-(4-amino-3-nitrophenyl)propanoic acid
PubChem CID95732360
Molecular FormulaC9H10N2O4
Molecular Weight210.19 g/mol
Exact Mass210.06
IUPAC Name(2S)-2-(4-amino-3-nitrophenyl)propanoic acid
SMILESC[C@H](C(=O)O)c1ccc(N)c([N+](=O)[O-])c1
InChIInChI=1S/C9H10N2O4/c1-5(9(12)13)6-2-3-7(10)8(4-6)11(14)15/h2-5H,10H2,1H3,(H,12,13)/t5-/m0/s1
InChIKeyBKSYOYRLJJVUAN-YFKPBYRVSA-N
XLogP1.37
TPSA106.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.19
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(4-amino-3-nitrophenyl)butan-2-one;2-(4-amino-3-nitrophenyl)propanoic acid;ethanol;sulfuric acid
CID 157478056
(2R)-2-(3-fluoro-4-nitrophenyl)propanoic acid
CID 131301299
2-(4-amino-3-sulfanylphenyl)propanoic acid
CID 12894510
tert-butyl N-[(1S)-1-(4-amino-3-nitrophenyl)ethyl]carbamate
CID 125470473
ethyl 3-(4-amino-3-nitrophenyl)-2,3-dihydroxypropanoate
CID 171866491
3-(3-fluoro-4-nitrophenyl)butan-2-one
CID 70847643
2-[4-(1-carboxyethyl)phenyl]propanoic acid
CID 601009
4-amino-3-nitrobenzenethiol
CID 11423822
bis(4-amino-3-nitrophenyl)methanone;dihydrochloride
CID 143823291
4-(5-bromo-4-methylpentan-2-yl)oxy-2-nitroaniline
CID 142122426
4-(4-amino-3-nitrophenyl)-2-nitroaniline
CID 3106720
1-(4-amino-3-nitrophenyl)-4-chlorobutane-1,2-diol
CID 171894192

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-amino-3-nitrophenyl)propanoic acid?
The IUPAC name of (2S)-2-(4-amino-3-nitrophenyl)propanoic acid (CID 95732360) is (2S)-2-(4-amino-3-nitrophenyl)propanoic acid.
What is the SMILES notation for (2S)-2-(4-amino-3-nitrophenyl)propanoic acid?
The canonical SMILES for (2S)-2-(4-amino-3-nitrophenyl)propanoic acid is C[C@H](C(=O)O)c1ccc(N)c([N+](=O)[O-])c1.
What is the InChIKey of (2S)-2-(4-amino-3-nitrophenyl)propanoic acid?
The InChIKey is BKSYOYRLJJVUAN-YFKPBYRVSA-N. The full InChI is InChI=1S/C9H10N2O4/c1-5(9(12)13)6-2-3-7(10)8(4-6)11(14)15/h2-5H,10H2,1H3,(H,12,13)/t5-/m0/s1.
What are the key properties of (2S)-2-(4-amino-3-nitrophenyl)propanoic acid?
(2S)-2-(4-amino-3-nitrophenyl)propanoic acid has a molecular weight of 210.19 g/mol, XLogP of 1.37, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-amino-3-nitrophenyl)propanoic acid is sourced from PubChem (CID 95732360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).