(2S)-2-amino-N-(4-methoxy-2-nitrophenyl)-4-methylsulfanylbutanamide

C12H17N3O4S — CID 61178396

IUPAC(2S)-2-amino-N-(4-methoxy-2-nitrophenyl)-4-methylsulfanylbutanamide
SMILESCOc1ccc(NC(=O)[C@@H](N)CCSC)c([N+](=O)[O-])c1
InChIInChI=1S/C12H17N3O4S/c1-19-8-3-4-10(11(7-8)15(17)18)14-12(16)9(13)5-6-20-2/h3-4,7,9H,5-6,13H2,1-2H3,(H,14,16)/t9-/m0/s1
InChIKeySGSCLCWPBKWQJJ-VIFPVBQESA-N
MW299.35 g/mol
LogP1.62
Rot. Bonds7

About (2S)-2-amino-N-(4-methoxy-2-nitrophenyl)-4-methylsulfanylbutanamide

(2S)-2-amino-N-(4-methoxy-2-nitrophenyl)-4-methylsulfanylbutanamide (PubChem CID 61178396) has the molecular formula C12H17N3O4S and a molecular weight of 299.35 g/mol. Its IUPAC name is (2S)-2-amino-N-(4-methoxy-2-nitrophenyl)-4-methylsulfanylbutanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-(4-methoxy-2-nitrophenyl)-4-methylsulfanylbutanamide
PubChem CID61178396
Molecular FormulaC12H17N3O4S
Molecular Weight299.35 g/mol
Exact Mass299.09
IUPAC Name(2S)-2-amino-N-(4-methoxy-2-nitrophenyl)-4-methylsulfanylbutanamide
SMILESCOc1ccc(NC(=O)[C@@H](N)CCSC)c([N+](=O)[O-])c1
InChIInChI=1S/C12H17N3O4S/c1-19-8-3-4-10(11(7-8)15(17)18)14-12(16)9(13)5-6-20-2/h3-4,7,9H,5-6,13H2,1-2H3,(H,14,16)/t9-/m0/s1
InChIKeySGSCLCWPBKWQJJ-VIFPVBQESA-N
XLogP1.62
TPSA107.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

(2R)-2-amino-N-(4-hydroxy-2-nitrophenyl)-4-methylsulfanylbutanamide
CID 104907057
2-amino-N-(4-methoxy-2-nitrophenyl)-4-methylpentanamide
CID 43708269
2-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-4-methoxybenzoic acid
CID 104908879
4-methoxy-N-(4-methylsulfanylbutan-2-yl)-2-nitroaniline
CID 115637717
(2R)-2-amino-N-(4-methoxy-2-nitrophenyl)-3,3-dimethylbutanamide
CID 103928804
(2R)-2-amino-N-(2,4-dimethyl-5-nitrophenyl)-4-methylsulfanylbutanamide
CID 104909036
2-(aminomethyl)-N-(4-methoxy-2-nitrophenyl)pentanamide
CID 65225157
3-amino-N-(4-methoxy-2-nitrophenyl)butanamide
CID 60835998
(2R)-2-amino-N-(2-chloro-4-nitrophenyl)-4-methylsulfanylbutanamide
CID 104907199
N-(4-methoxy-2-nitrophenyl)-2-(methylamino)propanamide
CID 60676291
3-[3-(4-methoxy-2-nitroanilino)-3-oxopropyl]sulfanyl-N-(4-methoxy-2-nitrophenyl)propanamide
CID 5142693
4-(4-methoxy-2-nitroanilino)-2,3-dimethyl-4-oxobutanoic acid
CID 103496515

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-(4-methoxy-2-nitrophenyl)-4-methylsulfanylbutanamide?
The IUPAC name of (2S)-2-amino-N-(4-methoxy-2-nitrophenyl)-4-methylsulfanylbutanamide (CID 61178396) is (2S)-2-amino-N-(4-methoxy-2-nitrophenyl)-4-methylsulfanylbutanamide.
What is the SMILES notation for (2S)-2-amino-N-(4-methoxy-2-nitrophenyl)-4-methylsulfanylbutanamide?
The canonical SMILES for (2S)-2-amino-N-(4-methoxy-2-nitrophenyl)-4-methylsulfanylbutanamide is COc1ccc(NC(=O)[C@@H](N)CCSC)c([N+](=O)[O-])c1.
What is the InChIKey of (2S)-2-amino-N-(4-methoxy-2-nitrophenyl)-4-methylsulfanylbutanamide?
The InChIKey is SGSCLCWPBKWQJJ-VIFPVBQESA-N. The full InChI is InChI=1S/C12H17N3O4S/c1-19-8-3-4-10(11(7-8)15(17)18)14-12(16)9(13)5-6-20-2/h3-4,7,9H,5-6,13H2,1-2H3,(H,14,16)/t9-/m0/s1.
What are the key properties of (2S)-2-amino-N-(4-methoxy-2-nitrophenyl)-4-methylsulfanylbutanamide?
(2S)-2-amino-N-(4-methoxy-2-nitrophenyl)-4-methylsulfanylbutanamide has a molecular weight of 299.35 g/mol, XLogP of 1.62, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-(4-methoxy-2-nitrophenyl)-4-methylsulfanylbutanamide is sourced from PubChem (CID 61178396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).