(2S)-2-amino-3-benzylsulfanyl-N-(4-nitrophenyl)propanamide

C16H17N3O3S — CID 2738123

IUPAC(2S)-2-amino-3-benzylsulfanyl-N-(4-nitrophenyl)propanamide
SMILESN[C@H](CSCc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H17N3O3S/c17-15(11-23-10-12-4-2-1-3-5-12)16(20)18-13-6-8-14(9-7-13)19(21)22/h1-9,15H,10-11,17H2,(H,18,20)/t15-/m1/s1
InChIKeyHOZQMLJHNCMSRC-OAHLLOKOSA-N
MW331.40 g/mol
LogP2.79
Rot. Bonds7

About (2S)-2-amino-3-benzylsulfanyl-N-(4-nitrophenyl)propanamide

(2S)-2-amino-3-benzylsulfanyl-N-(4-nitrophenyl)propanamide (PubChem CID 2738123) has the molecular formula C16H17N3O3S and a molecular weight of 331.40 g/mol. Its IUPAC name is (2S)-2-amino-3-benzylsulfanyl-N-(4-nitrophenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-amino-3-benzylsulfanyl-N-(4-nitrophenyl)propanamide
PubChem CID2738123
Molecular FormulaC16H17N3O3S
Molecular Weight331.40 g/mol
Exact Mass331.10
IUPAC Name(2S)-2-amino-3-benzylsulfanyl-N-(4-nitrophenyl)propanamide
SMILESN[C@H](CSCc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H17N3O3S/c17-15(11-23-10-12-4-2-1-3-5-12)16(20)18-13-6-8-14(9-7-13)19(21)22/h1-9,15H,10-11,17H2,(H,18,20)/t15-/m1/s1
InChIKeyHOZQMLJHNCMSRC-OAHLLOKOSA-N
XLogP2.79
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.40
LogP ≤ 52.79
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

3-(4-Nitrophenyl)-2-phenyl-1,3-thiazolidin-4-one
CID 2844987
N-{4-[2-(2-nitrophenyl)-4-oxo-1,3-thiazolidin-3-yl]phenyl}acetamide
CID 4127715
N-(1-isopropyl-2-methylpropyl)-2-[(4-nitrobenzyl)thio]acetamide
CID 2282192
N-{4-[2-(4-nitrophenyl)-4-oxo-1,3-thiazolidin-3-yl]phenyl}acetamide
CID 2859282
N-(4-nitrophenyl)-N'-(2-phenylethyl)ethanediamide
CID 2891010
N-(4-nitrophenyl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propanamide
CID 6235849
N-{4-[2-(3-nitrophenyl)-4-oxo-1,3-thiazolidin-3-yl]phenyl}acetamide
CID 13708983
2-Cyclohexylamino-N-(2-methyl-4-nitro-phenyl)-propionamide
CID 3127707
2-Amino-N-(4-nitrophenyl)-3-phenylpropanamide
CID 577808
(2R)-2-Amino-N-(4-nitrophenyl)-3-((phenylmethyl)thio)propanamide
CID 81941
Acetamide, N-((1-((4-methylphenyl)thio)-2-nitroethyl)phenyl)-
CID 30146
2-(benzylthio)-N-(2-fluoro-5-nitrophenyl)acetamide
CID 890917

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-benzylsulfanyl-N-(4-nitrophenyl)propanamide?
The IUPAC name of (2S)-2-amino-3-benzylsulfanyl-N-(4-nitrophenyl)propanamide (CID 2738123) is (2S)-2-amino-3-benzylsulfanyl-N-(4-nitrophenyl)propanamide.
What is the SMILES notation for (2S)-2-amino-3-benzylsulfanyl-N-(4-nitrophenyl)propanamide?
The canonical SMILES for (2S)-2-amino-3-benzylsulfanyl-N-(4-nitrophenyl)propanamide is N[C@H](CSCc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (2S)-2-amino-3-benzylsulfanyl-N-(4-nitrophenyl)propanamide?
The InChIKey is HOZQMLJHNCMSRC-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H17N3O3S/c17-15(11-23-10-12-4-2-1-3-5-12)16(20)18-13-6-8-14(9-7-13)19(21)22/h1-9,15H,10-11,17H2,(H,18,20)/t15-/m1/s1.
What are the key properties of (2S)-2-amino-3-benzylsulfanyl-N-(4-nitrophenyl)propanamide?
(2S)-2-amino-3-benzylsulfanyl-N-(4-nitrophenyl)propanamide has a molecular weight of 331.40 g/mol, XLogP of 2.79, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-benzylsulfanyl-N-(4-nitrophenyl)propanamide is sourced from PubChem (CID 2738123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).