(2S)-2-amino-3-methyl-N-(3-nitrophenyl)pentanamide

C12H17N3O3 — CID 61172453

IUPAC(2S)-2-amino-3-methyl-N-(3-nitrophenyl)pentanamide
SMILESCCC(C)[C@H](N)C(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H17N3O3/c1-3-8(2)11(13)12(16)14-9-5-4-6-10(7-9)15(17)18/h4-8,11H,3,13H2,1-2H3,(H,14,16)/t8?,11-/m0/s1
InChIKeySJNMUZHZAWYHFO-LYNSQETBSA-N
MW251.29 g/mol
LogP1.91
Rot. Bonds5

About (2S)-2-amino-3-methyl-N-(3-nitrophenyl)pentanamide

(2S)-2-amino-3-methyl-N-(3-nitrophenyl)pentanamide (PubChem CID 61172453) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is (2S)-2-amino-3-methyl-N-(3-nitrophenyl)pentanamide.

Molecular Properties

Compound Name(2S)-2-amino-3-methyl-N-(3-nitrophenyl)pentanamide
PubChem CID61172453
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Name(2S)-2-amino-3-methyl-N-(3-nitrophenyl)pentanamide
SMILESCCC(C)[C@H](N)C(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H17N3O3/c1-3-8(2)11(13)12(16)14-9-5-4-6-10(7-9)15(17)18/h4-8,11H,3,13H2,1-2H3,(H,14,16)/t8?,11-/m0/s1
InChIKeySJNMUZHZAWYHFO-LYNSQETBSA-N
XLogP1.91
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 51.91
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-(carbamoylamino)-3-methyl-N-(3-nitrophenyl)pentanamide
CID 78512638
2-amino-N-(3-nitrophenyl)pentanamide
CID 113223757
2-amino-3-methyl-N-[1-(3-nitrophenyl)ethyl]pentanamide
CID 60927746
(2R)-2-ethoxy-N-(3-nitrophenyl)butanamide
CID 94183984
methyl N-[3-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]phenyl]carbamate
CID 61179978
(2S,3S)-2-amino-N-(2-hydroxy-4-nitrophenyl)-3-methylpentanamide
CID 107744120
(2S)-2-amino-N-(2-cyano-4-nitrophenyl)-3-methylpentanamide
CID 61174424
3-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]benzoic acid
CID 61156933
2-amino-3-methyl-N-[3-(methylcarbamoylamino)phenyl]pentanamide
CID 119702060
N-[3-[[(2S)-2-amino-3-methylpentanoyl]amino]phenyl]cyclopropanecarboxamide
CID 61250751
2-amino-N-(3-ethoxyphenyl)-3-methylpentanamide
CID 54862748
(2S)-2-amino-3,3-dimethyl-N-(3-nitrophenyl)butanamide;hydrochloride
CID 119670754

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-methyl-N-(3-nitrophenyl)pentanamide?
The IUPAC name of (2S)-2-amino-3-methyl-N-(3-nitrophenyl)pentanamide (CID 61172453) is (2S)-2-amino-3-methyl-N-(3-nitrophenyl)pentanamide.
What is the SMILES notation for (2S)-2-amino-3-methyl-N-(3-nitrophenyl)pentanamide?
The canonical SMILES for (2S)-2-amino-3-methyl-N-(3-nitrophenyl)pentanamide is CCC(C)[C@H](N)C(=O)Nc1cccc([N+](=O)[O-])c1.
What is the InChIKey of (2S)-2-amino-3-methyl-N-(3-nitrophenyl)pentanamide?
The InChIKey is SJNMUZHZAWYHFO-LYNSQETBSA-N. The full InChI is InChI=1S/C12H17N3O3/c1-3-8(2)11(13)12(16)14-9-5-4-6-10(7-9)15(17)18/h4-8,11H,3,13H2,1-2H3,(H,14,16)/t8?,11-/m0/s1.
What are the key properties of (2S)-2-amino-3-methyl-N-(3-nitrophenyl)pentanamide?
(2S)-2-amino-3-methyl-N-(3-nitrophenyl)pentanamide has a molecular weight of 251.29 g/mol, XLogP of 1.91, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-methyl-N-(3-nitrophenyl)pentanamide is sourced from PubChem (CID 61172453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).