2-acetamido-3-[(4-nitrophenyl)methylsulfanyl]propanoic acid

C12H14N2O5S — CID 20787700

IUPAC2-acetamido-3-[(4-nitrophenyl)methylsulfanyl]propanoic acid
SMILESCC(=O)NC(CSCc1ccc([N+](=O)[O-])cc1)C(=O)O
InChIInChI=1S/C12H14N2O5S/c1-8(15)13-11(12(16)17)7-20-6-9-2-4-10(5-3-9)14(18)19/h2-5,11H,6-7H2,1H3,(H,13,15)(H,16,17)
InChIKeyZGRBPNQWNJPFJP-UHFFFAOYSA-N
MW298.32 g/mol
LogP1.42
Rot. Bonds7

About 2-acetamido-3-[(4-nitrophenyl)methylsulfanyl]propanoic acid

2-acetamido-3-[(4-nitrophenyl)methylsulfanyl]propanoic acid (PubChem CID 20787700) has the molecular formula C12H14N2O5S and a molecular weight of 298.32 g/mol. Its IUPAC name is 2-acetamido-3-[(4-nitrophenyl)methylsulfanyl]propanoic acid.

Molecular Properties

Compound Name2-acetamido-3-[(4-nitrophenyl)methylsulfanyl]propanoic acid
PubChem CID20787700
Molecular FormulaC12H14N2O5S
Molecular Weight298.32 g/mol
Exact Mass298.06
IUPAC Name2-acetamido-3-[(4-nitrophenyl)methylsulfanyl]propanoic acid
SMILESCC(=O)NC(CSCc1ccc([N+](=O)[O-])cc1)C(=O)O
InChIInChI=1S/C12H14N2O5S/c1-8(15)13-11(12(16)17)7-20-6-9-2-4-10(5-3-9)14(18)19/h2-5,11H,6-7H2,1H3,(H,13,15)(H,16,17)
InChIKeyZGRBPNQWNJPFJP-UHFFFAOYSA-N
XLogP1.42
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.32
LogP ≤ 51.42
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

(2R)-2-acetamido-3-[(4-methoxycarbonylphenyl)methylsulfanyl]propanoic acid
CID 107774236
2-acetamido-3-[2-(4-nitrophenyl)ethylamino]propanoic acid
CID 64581270
(2R)-2-acetamido-3-(1,3-benzodioxol-5-ylmethylsulfanyl)propanoic acid
CID 107774453
2-acetamido-3-(2-fluoro-4-nitrophenyl)sulfanylpropanoic acid
CID 107768532
methyl 2-amino-3-[(4-nitrophenyl)methylsulfanyl]propanoate
CID 6431761
2-benzyl-3-[(4-nitrophenyl)methylsulfanyl]propanoic acid
CID 22080518
2-acetamido-3-[(4-pyridin-2-ylphenyl)methylsulfanyl]propanoic acid
CID 139600522
2-(hydroxyamino)-3-(4-nitrophenyl)propanoic acid
CID 87126063
2-acetamido-N-[(4-nitrophenyl)methyl]-3-sulfanylpropanamide
CID 107769158
1,4-bis[(4-nitrophenyl)methylsulfanylmethyl]benzene
CID 10365975
(2R)-2-acetamido-3-[(3-cyanophenyl)methylsulfanyl]propanoic acid
CID 107774427
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)(113C)propanoic acid
CID 165413550

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-[(4-nitrophenyl)methylsulfanyl]propanoic acid?
The IUPAC name of 2-acetamido-3-[(4-nitrophenyl)methylsulfanyl]propanoic acid (CID 20787700) is 2-acetamido-3-[(4-nitrophenyl)methylsulfanyl]propanoic acid.
What is the SMILES notation for 2-acetamido-3-[(4-nitrophenyl)methylsulfanyl]propanoic acid?
The canonical SMILES for 2-acetamido-3-[(4-nitrophenyl)methylsulfanyl]propanoic acid is CC(=O)NC(CSCc1ccc([N+](=O)[O-])cc1)C(=O)O.
What is the InChIKey of 2-acetamido-3-[(4-nitrophenyl)methylsulfanyl]propanoic acid?
The InChIKey is ZGRBPNQWNJPFJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O5S/c1-8(15)13-11(12(16)17)7-20-6-9-2-4-10(5-3-9)14(18)19/h2-5,11H,6-7H2,1H3,(H,13,15)(H,16,17).
What are the key properties of 2-acetamido-3-[(4-nitrophenyl)methylsulfanyl]propanoic acid?
2-acetamido-3-[(4-nitrophenyl)methylsulfanyl]propanoic acid has a molecular weight of 298.32 g/mol, XLogP of 1.42, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-[(4-nitrophenyl)methylsulfanyl]propanoic acid is sourced from PubChem (CID 20787700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).