(2S,3R)-2-amino-3-(4-nitrophenyl)butanoic acid

C10H12N2O4 — CID 14598190

IUPAC(2S,3R)-2-amino-3-(4-nitrophenyl)butanoic acid
SMILESC[C@H](c1ccc([N+](=O)[O-])cc1)[C@H](N)C(=O)O
InChIInChI=1S/C10H12N2O4/c1-6(9(11)10(13)14)7-2-4-8(5-3-7)12(15)16/h2-6,9H,11H2,1H3,(H,13,14)/t6-,9+/m1/s1
InChIKeyUGAGINQCEMIKQG-MUWHJKNJSA-N
MW224.22 g/mol
LogP1.11
Rot. Bonds4

About (2S,3R)-2-amino-3-(4-nitrophenyl)butanoic acid

(2S,3R)-2-amino-3-(4-nitrophenyl)butanoic acid (PubChem CID 14598190) has the molecular formula C10H12N2O4 and a molecular weight of 224.22 g/mol. Its IUPAC name is (2S,3R)-2-amino-3-(4-nitrophenyl)butanoic acid.

Molecular Properties

Compound Name(2S,3R)-2-amino-3-(4-nitrophenyl)butanoic acid
PubChem CID14598190
Molecular FormulaC10H12N2O4
Molecular Weight224.22 g/mol
Exact Mass224.08
IUPAC Name(2S,3R)-2-amino-3-(4-nitrophenyl)butanoic acid
SMILESC[C@H](c1ccc([N+](=O)[O-])cc1)[C@H](N)C(=O)O
InChIInChI=1S/C10H12N2O4/c1-6(9(11)10(13)14)7-2-4-8(5-3-7)12(15)16/h2-6,9H,11H2,1H3,(H,13,14)/t6-,9+/m1/s1
InChIKeyUGAGINQCEMIKQG-MUWHJKNJSA-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

N-[4-(1-amino-1-carboxypropan-2-yl)phenyl]methanimine oxide
CID 89211405
(2R,3S)-2-amino-3-(4-nitrophenyl)butanedioic acid
CID 95564429
(2S,3S)-2-acetamido-3-(4-nitrophenyl)butanoic acid
CID 40558447
dimethyl 2-[1-(4-nitrophenyl)ethyl]propanedioate
CID 19027104
2-amino-3-(4-chlorophenyl)butanoic acid
CID 12743550
2,2-bis(4-nitrophenyl)acetic acid
CID 12768595
1-amino-1-(4-nitrophenyl)propan-2-ol
CID 55268505
(3R)-3-amino-2,2-dimethyl-3-(4-nitrophenyl)propanoic acid
CID 177432789
(3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)butanoic acid
CID 158338222
1-nitro-4-propan-2-ylbenzene;propanoic acid
CID 162240103
(2S,3S)-2-amino-3-[(4-nitrophenyl)methyl]butanedioic acid
CID 11659028
1-nitro-4-(1-phenylethyl)benzene
CID 11790935

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-amino-3-(4-nitrophenyl)butanoic acid?
The IUPAC name of (2S,3R)-2-amino-3-(4-nitrophenyl)butanoic acid (CID 14598190) is (2S,3R)-2-amino-3-(4-nitrophenyl)butanoic acid.
What is the SMILES notation for (2S,3R)-2-amino-3-(4-nitrophenyl)butanoic acid?
The canonical SMILES for (2S,3R)-2-amino-3-(4-nitrophenyl)butanoic acid is C[C@H](c1ccc([N+](=O)[O-])cc1)[C@H](N)C(=O)O.
What is the InChIKey of (2S,3R)-2-amino-3-(4-nitrophenyl)butanoic acid?
The InChIKey is UGAGINQCEMIKQG-MUWHJKNJSA-N. The full InChI is InChI=1S/C10H12N2O4/c1-6(9(11)10(13)14)7-2-4-8(5-3-7)12(15)16/h2-6,9H,11H2,1H3,(H,13,14)/t6-,9+/m1/s1.
What are the key properties of (2S,3R)-2-amino-3-(4-nitrophenyl)butanoic acid?
(2S,3R)-2-amino-3-(4-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 (2S,3R)-2-amino-3-(4-nitrophenyl)butanoic acid is sourced from PubChem (CID 14598190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).