(2S,3S)-2-acetamido-3-(4-nitrophenyl)butanoic acid

C12H14N2O5 — CID 40558447

IUPAC(2S,3S)-2-acetamido-3-(4-nitrophenyl)butanoic acid
SMILESCC(=O)N[C@H](C(=O)O)[C@@H](C)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H14N2O5/c1-7(11(12(16)17)13-8(2)15)9-3-5-10(6-4-9)14(18)19/h3-7,11H,1-2H3,(H,13,15)(H,16,17)/t7-,11-/m0/s1
InChIKeyPXNODMWVXRPCGD-CPCISQLKSA-N
MW266.25 g/mol
LogP1.29
Rot. Bonds5

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

(2S,3S)-2-acetamido-3-(4-nitrophenyl)butanoic acid (PubChem CID 40558447) has the molecular formula C12H14N2O5 and a molecular weight of 266.25 g/mol. Its IUPAC name is (2S,3S)-2-acetamido-3-(4-nitrophenyl)butanoic acid.

Molecular Properties

Compound Name(2S,3S)-2-acetamido-3-(4-nitrophenyl)butanoic acid
PubChem CID40558447
Molecular FormulaC12H14N2O5
Molecular Weight266.25 g/mol
Exact Mass266.09
IUPAC Name(2S,3S)-2-acetamido-3-(4-nitrophenyl)butanoic acid
SMILESCC(=O)N[C@H](C(=O)O)[C@@H](C)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H14N2O5/c1-7(11(12(16)17)13-8(2)15)9-3-5-10(6-4-9)14(18)19/h3-7,11H,1-2H3,(H,13,15)(H,16,17)/t7-,11-/m0/s1
InChIKeyPXNODMWVXRPCGD-CPCISQLKSA-N
XLogP1.29
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.25
LogP ≤ 51.29
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

(3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)butanoic acid
CID 158338222
(2S)-2-acetamido-2-(4-nitrophenyl)acetic acid
CID 14037273
(2S,3R)-2-amino-3-(4-nitrophenyl)butanoic acid
CID 14598190
N-[1-(4-nitrophenyl)-2-oxoethyl]acetamide
CID 174881625
3-methyl-2-[(4-nitrobenzoyl)amino]butanoic acid
CID 3588676
dimethyl 2-[1-(4-nitrophenyl)ethyl]propanedioate
CID 19027104
3-methyl-2-(4-nitroanilino)butanoic acid
CID 16769246
(2R,3S)-3-hydroxy-2-[(4-nitrobenzoyl)amino]butanoic acid
CID 36690277
2,2-dichloro-N-[(2R,3R)-2-(4-nitrophenyl)pentan-3-yl]acetamide
CID 88981539
(2R,3S)-2-amino-3-(4-nitrophenyl)butanedioic acid
CID 95564429
2,2-bis(4-nitrophenyl)acetic acid
CID 12768595
N-[(2-hydroxyphenyl)-(4-nitrophenyl)methyl]acetamide
CID 53412405

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-acetamido-3-(4-nitrophenyl)butanoic acid?
The IUPAC name of (2S,3S)-2-acetamido-3-(4-nitrophenyl)butanoic acid (CID 40558447) is (2S,3S)-2-acetamido-3-(4-nitrophenyl)butanoic acid.
What is the SMILES notation for (2S,3S)-2-acetamido-3-(4-nitrophenyl)butanoic acid?
The canonical SMILES for (2S,3S)-2-acetamido-3-(4-nitrophenyl)butanoic acid is CC(=O)N[C@H](C(=O)O)[C@@H](C)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (2S,3S)-2-acetamido-3-(4-nitrophenyl)butanoic acid?
The InChIKey is PXNODMWVXRPCGD-CPCISQLKSA-N. The full InChI is InChI=1S/C12H14N2O5/c1-7(11(12(16)17)13-8(2)15)9-3-5-10(6-4-9)14(18)19/h3-7,11H,1-2H3,(H,13,15)(H,16,17)/t7-,11-/m0/s1.
What are the key properties of (2S,3S)-2-acetamido-3-(4-nitrophenyl)butanoic acid?
(2S,3S)-2-acetamido-3-(4-nitrophenyl)butanoic acid has a molecular weight of 266.25 g/mol, XLogP of 1.29, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-acetamido-3-(4-nitrophenyl)butanoic acid is sourced from PubChem (CID 40558447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).