(2S,3S)-2-amino-N,3-dimethyl-N-(4-nitrophenyl)pentanamide

C13H19N3O3 — CID 61148730

IUPAC(2S,3S)-2-amino-N,3-dimethyl-N-(4-nitrophenyl)pentanamide
SMILESCC[C@H](C)[C@H](N)C(=O)N(C)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H19N3O3/c1-4-9(2)12(14)13(17)15(3)10-5-7-11(8-6-10)16(18)19/h5-9,12H,4,14H2,1-3H3/t9-,12-/m0/s1
InChIKeyCYJWFRGQMIAITL-CABZTGNLSA-N
MW265.31 g/mol
LogP1.93
Rot. Bonds5

About (2S,3S)-2-amino-N,3-dimethyl-N-(4-nitrophenyl)pentanamide

(2S,3S)-2-amino-N,3-dimethyl-N-(4-nitrophenyl)pentanamide (PubChem CID 61148730) has the molecular formula C13H19N3O3 and a molecular weight of 265.31 g/mol. Its IUPAC name is (2S,3S)-2-amino-N,3-dimethyl-N-(4-nitrophenyl)pentanamide.

Molecular Properties

Compound Name(2S,3S)-2-amino-N,3-dimethyl-N-(4-nitrophenyl)pentanamide
PubChem CID61148730
Molecular FormulaC13H19N3O3
Molecular Weight265.31 g/mol
Exact Mass265.14
IUPAC Name(2S,3S)-2-amino-N,3-dimethyl-N-(4-nitrophenyl)pentanamide
SMILESCC[C@H](C)[C@H](N)C(=O)N(C)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H19N3O3/c1-4-9(2)12(14)13(17)15(3)10-5-7-11(8-6-10)16(18)19/h5-9,12H,4,14H2,1-3H3/t9-,12-/m0/s1
InChIKeyCYJWFRGQMIAITL-CABZTGNLSA-N
XLogP1.93
TPSA89.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 51.93
H-Bond Donors ≤ 51
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

(2S)-2-amino-N,3-dimethyl-N-(4-nitrophenyl)butanamide
CID 61148819
(2S)-2-amino-N,3-dimethyl-N-pyridin-4-ylpentanamide
CID 106935125
2-amino-N-[(2-chloro-5-nitrophenyl)methyl]-N,3-dimethylpentanamide
CID 119696303
(2S)-2-amino-N-methyl-4-methylsulfanyl-N-(4-nitrophenyl)butanamide
CID 61148729
2-amino-N,3-dimethyl-N-[(3-nitrophenyl)methyl]pentanamide
CID 60944611
2-amino-3-methyl-N-[(4-nitrophenyl)methyl]pentanamide;hydrochloride
CID 119708450
1-chloroethyl N-methyl-N-(4-nitrophenyl)carbamate
CID 70215263
N-methyl-2-(4-nitrophenoxy)-N-phenylpropanamide
CID 4814884
2-amino-N,3-dimethyl-N-[(2-nitrophenyl)methyl]pentanamide
CID 60945232
(1R)-2-methyl-1-(4-nitrophenyl)butan-1-amine;hydrochloride
CID 171198272
2,2,2-trifluoroethyl N-methyl-N-(4-nitrophenyl)carbamate
CID 39871530
2-amino-3-methyl-1-[4-(4-nitrobenzoyl)piperazin-1-yl]pentan-1-one
CID 119799635

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-amino-N,3-dimethyl-N-(4-nitrophenyl)pentanamide?
The IUPAC name of (2S,3S)-2-amino-N,3-dimethyl-N-(4-nitrophenyl)pentanamide (CID 61148730) is (2S,3S)-2-amino-N,3-dimethyl-N-(4-nitrophenyl)pentanamide.
What is the SMILES notation for (2S,3S)-2-amino-N,3-dimethyl-N-(4-nitrophenyl)pentanamide?
The canonical SMILES for (2S,3S)-2-amino-N,3-dimethyl-N-(4-nitrophenyl)pentanamide is CC[C@H](C)[C@H](N)C(=O)N(C)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (2S,3S)-2-amino-N,3-dimethyl-N-(4-nitrophenyl)pentanamide?
The InChIKey is CYJWFRGQMIAITL-CABZTGNLSA-N. The full InChI is InChI=1S/C13H19N3O3/c1-4-9(2)12(14)13(17)15(3)10-5-7-11(8-6-10)16(18)19/h5-9,12H,4,14H2,1-3H3/t9-,12-/m0/s1.
What are the key properties of (2S,3S)-2-amino-N,3-dimethyl-N-(4-nitrophenyl)pentanamide?
(2S,3S)-2-amino-N,3-dimethyl-N-(4-nitrophenyl)pentanamide has a molecular weight of 265.31 g/mol, XLogP of 1.93, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-amino-N,3-dimethyl-N-(4-nitrophenyl)pentanamide is sourced from PubChem (CID 61148730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).