3-amino-2-(2-nitrophenyl)butanoic acid

C10H12N2O4 — CID 67114561

IUPAC3-amino-2-(2-nitrophenyl)butanoic acid
SMILESCC(N)C(C(=O)O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C10H12N2O4/c1-6(11)9(10(13)14)7-4-2-3-5-8(7)12(15)16/h2-6,9H,11H2,1H3,(H,13,14)
InChIKeyFTPQFIQQUIGKGN-UHFFFAOYSA-N
MW224.22 g/mol
LogP1.11
Rot. Bonds4

About 3-amino-2-(2-nitrophenyl)butanoic acid

3-amino-2-(2-nitrophenyl)butanoic acid (PubChem CID 67114561) has the molecular formula C10H12N2O4 and a molecular weight of 224.22 g/mol. Its IUPAC name is 3-amino-2-(2-nitrophenyl)butanoic acid.

Molecular Properties

Compound Name3-amino-2-(2-nitrophenyl)butanoic acid
PubChem CID67114561
Molecular FormulaC10H12N2O4
Molecular Weight224.22 g/mol
Exact Mass224.08
IUPAC Name3-amino-2-(2-nitrophenyl)butanoic acid
SMILESCC(N)C(C(=O)O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C10H12N2O4/c1-6(11)9(10(13)14)7-4-2-3-5-8(7)12(15)16/h2-6,9H,11H2,1H3,(H,13,14)
InChIKeyFTPQFIQQUIGKGN-UHFFFAOYSA-N
XLogP1.11
TPSA106.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.22
LogP ≤ 51.11
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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Related Compounds

2-(2-nitrophenyl)propanedioic acid
CID 18413218
(1S,2S)-1-amino-1-(2-nitrophenyl)propan-2-ol
CID 55270082
(2S)-2-bromo-2-(2-nitrophenyl)acetic acid
CID 97170538
(2S)-2-(2-nitrophenyl)butanoic acid
CID 93333341
2-(dimethylamino)-2-(2-nitrophenyl)acetic acid
CID 84749158
2-aminopropanoic acid;3-nitrobenzene-1,2-diol
CID 174413522
methyl (2S)-2-(2-nitrophenyl)propanoate
CID 129390195
2-(2-nitrophenyl)propanethioic S-acid
CID 21317382
methyl (2S)-2-amino-2-(2-nitrophenyl)acetate;hydrochloride
CID 171198321
methyl 2-amino-2-(2-nitrophenyl)acetate;hydrochloride
CID 86767617
1-(2-nitrophenyl)propane-1,2-diol
CID 10943439
2,6-diamino-7-[1-(2-nitrophenyl)ethoxy]-7-oxoheptanoic acid
CID 175332147

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-(2-nitrophenyl)butanoic acid?
The IUPAC name of 3-amino-2-(2-nitrophenyl)butanoic acid (CID 67114561) is 3-amino-2-(2-nitrophenyl)butanoic acid.
What is the SMILES notation for 3-amino-2-(2-nitrophenyl)butanoic acid?
The canonical SMILES for 3-amino-2-(2-nitrophenyl)butanoic acid is CC(N)C(C(=O)O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of 3-amino-2-(2-nitrophenyl)butanoic acid?
The InChIKey is FTPQFIQQUIGKGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O4/c1-6(11)9(10(13)14)7-4-2-3-5-8(7)12(15)16/h2-6,9H,11H2,1H3,(H,13,14).
What are the key properties of 3-amino-2-(2-nitrophenyl)butanoic acid?
3-amino-2-(2-nitrophenyl)butanoic acid has a molecular weight of 224.22 g/mol, XLogP of 1.11, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-(2-nitrophenyl)butanoic acid is sourced from PubChem (CID 67114561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).