(2R)-2-amino-N-(2-chloro-4-nitrophenyl)-4-methylsulfanylbutanamide

C11H14ClN3O3S — CID 104907199

IUPAC(2R)-2-amino-N-(2-chloro-4-nitrophenyl)-4-methylsulfanylbutanamide
SMILESCSCC[C@@H](N)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C11H14ClN3O3S/c1-19-5-4-9(13)11(16)14-10-3-2-7(15(17)18)6-8(10)12/h2-3,6,9H,4-5,13H2,1H3,(H,14,16)/t9-/m1/s1
InChIKeyLJGKXHHPFPNIFH-SECBINFHSA-N
MW303.77 g/mol
LogP2.27
Rot. Bonds6

About (2R)-2-amino-N-(2-chloro-4-nitrophenyl)-4-methylsulfanylbutanamide

(2R)-2-amino-N-(2-chloro-4-nitrophenyl)-4-methylsulfanylbutanamide (PubChem CID 104907199) has the molecular formula C11H14ClN3O3S and a molecular weight of 303.77 g/mol. Its IUPAC name is (2R)-2-amino-N-(2-chloro-4-nitrophenyl)-4-methylsulfanylbutanamide.

Molecular Properties

Compound Name(2R)-2-amino-N-(2-chloro-4-nitrophenyl)-4-methylsulfanylbutanamide
PubChem CID104907199
Molecular FormulaC11H14ClN3O3S
Molecular Weight303.77 g/mol
Exact Mass303.04
IUPAC Name(2R)-2-amino-N-(2-chloro-4-nitrophenyl)-4-methylsulfanylbutanamide
SMILESCSCC[C@@H](N)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C11H14ClN3O3S/c1-19-5-4-9(13)11(16)14-10-3-2-7(15(17)18)6-8(10)12/h2-3,6,9H,4-5,13H2,1H3,(H,14,16)/t9-/m1/s1
InChIKeyLJGKXHHPFPNIFH-SECBINFHSA-N
XLogP2.27
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.77
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-amino-N-(2-chloro-4-nitrophenyl)-5-methoxypentanamide
CID 81083150
2-amino-N-(2-chloro-4-nitrophenyl)propanamide
CID 43218156
tert-butyl 4-amino-5-(2-chloro-4-nitroanilino)-5-oxopentanoate
CID 170158214
(2R)-2-amino-N-(4-hydroxy-2-nitrophenyl)-4-methylsulfanylbutanamide
CID 104907057
(2R)-2-amino-N-(2-chlorophenyl)-4-methylsulfanylbutanamide
CID 104906824
N-(2-chloro-4-nitrophenyl)-2-methylpropanamide
CID 3512908
(2S)-2-amino-N-(4-methoxy-2-nitrophenyl)-4-methylsulfanylbutanamide
CID 61178396
N-(2-chloro-4-nitrophenyl)-2,2-difluoroacetamide
CID 103514907
2-bromo-N-(2-chloro-4-nitrophenyl)butanamide
CID 62856327
(2R)-2-amino-N-(2,4-dimethyl-5-nitrophenyl)-4-methylsulfanylbutanamide
CID 104909036
N-(2-chloro-4-nitrophenyl)-2-(methylamino)propanamide
CID 60638642
N-(2-chloro-4-nitrophenyl)-4-hydroxypentanamide
CID 79200154

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-N-(2-chloro-4-nitrophenyl)-4-methylsulfanylbutanamide?
The IUPAC name of (2R)-2-amino-N-(2-chloro-4-nitrophenyl)-4-methylsulfanylbutanamide (CID 104907199) is (2R)-2-amino-N-(2-chloro-4-nitrophenyl)-4-methylsulfanylbutanamide.
What is the SMILES notation for (2R)-2-amino-N-(2-chloro-4-nitrophenyl)-4-methylsulfanylbutanamide?
The canonical SMILES for (2R)-2-amino-N-(2-chloro-4-nitrophenyl)-4-methylsulfanylbutanamide is CSCC[C@@H](N)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of (2R)-2-amino-N-(2-chloro-4-nitrophenyl)-4-methylsulfanylbutanamide?
The InChIKey is LJGKXHHPFPNIFH-SECBINFHSA-N. The full InChI is InChI=1S/C11H14ClN3O3S/c1-19-5-4-9(13)11(16)14-10-3-2-7(15(17)18)6-8(10)12/h2-3,6,9H,4-5,13H2,1H3,(H,14,16)/t9-/m1/s1.
What are the key properties of (2R)-2-amino-N-(2-chloro-4-nitrophenyl)-4-methylsulfanylbutanamide?
(2R)-2-amino-N-(2-chloro-4-nitrophenyl)-4-methylsulfanylbutanamide has a molecular weight of 303.77 g/mol, XLogP of 2.27, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-N-(2-chloro-4-nitrophenyl)-4-methylsulfanylbutanamide is sourced from PubChem (CID 104907199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).