2-acetamido-N-[(4-nitrophenyl)methyl]-3-sulfanylpropanamide

C12H15N3O4S — CID 107769158

IUPAC2-acetamido-N-[(4-nitrophenyl)methyl]-3-sulfanylpropanamide
SMILESCC(=O)NC(CS)C(=O)NCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H15N3O4S/c1-8(16)14-11(7-20)12(17)13-6-9-2-4-10(5-3-9)15(18)19/h2-5,11,20H,6-7H2,1H3,(H,13,17)(H,14,16)
InChIKeyUROKKQGHQRHBAE-UHFFFAOYSA-N
MW297.34 g/mol
LogP0.65
Rot. Bonds6

About 2-acetamido-N-[(4-nitrophenyl)methyl]-3-sulfanylpropanamide

2-acetamido-N-[(4-nitrophenyl)methyl]-3-sulfanylpropanamide (PubChem CID 107769158) has the molecular formula C12H15N3O4S and a molecular weight of 297.34 g/mol. Its IUPAC name is 2-acetamido-N-[(4-nitrophenyl)methyl]-3-sulfanylpropanamide.

Molecular Properties

Compound Name2-acetamido-N-[(4-nitrophenyl)methyl]-3-sulfanylpropanamide
PubChem CID107769158
Molecular FormulaC12H15N3O4S
Molecular Weight297.34 g/mol
Exact Mass297.08
IUPAC Name2-acetamido-N-[(4-nitrophenyl)methyl]-3-sulfanylpropanamide
SMILESCC(=O)NC(CS)C(=O)NCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H15N3O4S/c1-8(16)14-11(7-20)12(17)13-6-9-2-4-10(5-3-9)15(18)19/h2-5,11,20H,6-7H2,1H3,(H,13,17)(H,14,16)
InChIKeyUROKKQGHQRHBAE-UHFFFAOYSA-N
XLogP0.65
TPSA101.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.34
LogP ≤ 50.65
H-Bond Donors ≤ 53
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'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-acetamido-3-hydroxy-N-[(4-nitrophenyl)methyl]propanamide
CID 11822044
2-acetamido-N-[(4-methylsulfonylphenyl)methyl]-3-sulfanylpropanamide
CID 107769398
(2R)-2-acetamido-N-(3-hydroxypropyl)-3-(4-nitrophenyl)propanamide
CID 88742419
2-acetamido-N-[(3,4-dimethoxyphenyl)methyl]-3-sulfanylpropanamide
CID 107769128
2-acetamido-3-[(4-nitrophenyl)methylsulfanyl]propanoic acid
CID 20787700
2-acetamido-3-[2-(4-nitrophenyl)ethylamino]propanoic acid
CID 64581270
N-ethyl-2-[(4-nitrophenyl)methylamino]propanamide
CID 43400092
2-hydroxy-N-[(4-nitrophenyl)methyl]-2-phenylacetamide
CID 110900157
2-amino-3-methyl-N-[(4-nitrophenyl)methyl]pentanamide;hydrochloride
CID 119708450
(2S)-N-[(4-chlorophenyl)methyl]-2-(4-nitrophenyl)propanamide
CID 966357
2-(aminomethyl)-4,4-dimethyl-N-[(4-nitrophenyl)methyl]pentanamide
CID 107471435
4-acetamido-N-[(4-nitrophenyl)methyl]benzamide
CID 60535872

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-N-[(4-nitrophenyl)methyl]-3-sulfanylpropanamide?
The IUPAC name of 2-acetamido-N-[(4-nitrophenyl)methyl]-3-sulfanylpropanamide (CID 107769158) is 2-acetamido-N-[(4-nitrophenyl)methyl]-3-sulfanylpropanamide.
What is the SMILES notation for 2-acetamido-N-[(4-nitrophenyl)methyl]-3-sulfanylpropanamide?
The canonical SMILES for 2-acetamido-N-[(4-nitrophenyl)methyl]-3-sulfanylpropanamide is CC(=O)NC(CS)C(=O)NCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-acetamido-N-[(4-nitrophenyl)methyl]-3-sulfanylpropanamide?
The InChIKey is UROKKQGHQRHBAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O4S/c1-8(16)14-11(7-20)12(17)13-6-9-2-4-10(5-3-9)15(18)19/h2-5,11,20H,6-7H2,1H3,(H,13,17)(H,14,16).
What are the key properties of 2-acetamido-N-[(4-nitrophenyl)methyl]-3-sulfanylpropanamide?
2-acetamido-N-[(4-nitrophenyl)methyl]-3-sulfanylpropanamide has a molecular weight of 297.34 g/mol, XLogP of 0.65, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-N-[(4-nitrophenyl)methyl]-3-sulfanylpropanamide is sourced from PubChem (CID 107769158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).