(3S)-3-methyl-4-nitro-N-[(1S)-1-phenylethyl]butanamide

C13H18N2O3 — CID 143172881

IUPAC(3S)-3-methyl-4-nitro-N-[(1S)-1-phenylethyl]butanamide
SMILESC[C@@H](CC(=O)N[C@@H](C)c1ccccc1)C[N+](=O)[O-]
InChIInChI=1S/C13H18N2O3/c1-10(9-15(17)18)8-13(16)14-11(2)12-6-4-3-5-7-12/h3-7,10-11H,8-9H2,1-2H3,(H,14,16)/t10-,11-/m0/s1
InChIKeyWDMUIHCWWDVBOS-QWRGUYRKSA-N
MW250.30 g/mol
LogP2.17
Rot. Bonds6

About (3S)-3-methyl-4-nitro-N-[(1S)-1-phenylethyl]butanamide

(3S)-3-methyl-4-nitro-N-[(1S)-1-phenylethyl]butanamide (PubChem CID 143172881) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is (3S)-3-methyl-4-nitro-N-[(1S)-1-phenylethyl]butanamide.

Molecular Properties

Compound Name(3S)-3-methyl-4-nitro-N-[(1S)-1-phenylethyl]butanamide
PubChem CID143172881
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name(3S)-3-methyl-4-nitro-N-[(1S)-1-phenylethyl]butanamide
SMILESC[C@@H](CC(=O)N[C@@H](C)c1ccccc1)C[N+](=O)[O-]
InChIInChI=1S/C13H18N2O3/c1-10(9-15(17)18)8-13(16)14-11(2)12-6-4-3-5-7-12/h3-7,10-11H,8-9H2,1-2H3,(H,14,16)/t10-,11-/m0/s1
InChIKeyWDMUIHCWWDVBOS-QWRGUYRKSA-N
XLogP2.17
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

(3R)-3-methyl-5-oxo-5-[[(1S)-1-phenylethyl]amino]pentanoate
CID 7321191
4-amino-3-methyl-N-[(1S)-1-phenylethyl]butanamide
CID 70328531
3-phenyl-N-(1-phenylethyl)butanamide
CID 85158546
(2R)-2-methyl-N,N'-bis[(1R)-1-phenylethyl]butanediamide
CID 42563153
2-(4-nitrophenyl)-N-(1-phenylethyl)acetamide
CID 2726136
2-amino-4-oxo-4-(1-phenylethylamino)butanoic acid
CID 67359772
N-(1-phenylethyl)-3-trimethylsilylbutanamide
CID 101207602
(3S)-4,4,4-trichloro-3-hydroxy-N-[(1R)-1-phenylethyl]butanamide
CID 2412800
2-fluoro-N-(1-phenylethyl)acetamide
CID 10329953
2-amino-N-(1-phenylethyl)acetamide
CID 10631169
N-[(1R)-1-phenylethyl]-2-sulfanylacetamide
CID 130013972
N-[(1R)-1-phenylethyl]-2-[[(1R)-1-phenylethyl]amino]acetamide
CID 7046108

Frequently Asked Questions

What is the IUPAC name of (3S)-3-methyl-4-nitro-N-[(1S)-1-phenylethyl]butanamide?
The IUPAC name of (3S)-3-methyl-4-nitro-N-[(1S)-1-phenylethyl]butanamide (CID 143172881) is (3S)-3-methyl-4-nitro-N-[(1S)-1-phenylethyl]butanamide.
What is the SMILES notation for (3S)-3-methyl-4-nitro-N-[(1S)-1-phenylethyl]butanamide?
The canonical SMILES for (3S)-3-methyl-4-nitro-N-[(1S)-1-phenylethyl]butanamide is C[C@@H](CC(=O)N[C@@H](C)c1ccccc1)C[N+](=O)[O-].
What is the InChIKey of (3S)-3-methyl-4-nitro-N-[(1S)-1-phenylethyl]butanamide?
The InChIKey is WDMUIHCWWDVBOS-QWRGUYRKSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-10(9-15(17)18)8-13(16)14-11(2)12-6-4-3-5-7-12/h3-7,10-11H,8-9H2,1-2H3,(H,14,16)/t10-,11-/m0/s1.
What are the key properties of (3S)-3-methyl-4-nitro-N-[(1S)-1-phenylethyl]butanamide?
(3S)-3-methyl-4-nitro-N-[(1S)-1-phenylethyl]butanamide has a molecular weight of 250.30 g/mol, XLogP of 2.17, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-methyl-4-nitro-N-[(1S)-1-phenylethyl]butanamide is sourced from PubChem (CID 143172881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).