4-methylsulfanyl-2-[(3-nitrophenyl)carbamoylamino]butanoic acid

C12H15N3O5S — CID 43103608

IUPAC4-methylsulfanyl-2-[(3-nitrophenyl)carbamoylamino]butanoic acid
SMILESCSCCC(NC(=O)Nc1cccc([N+](=O)[O-])c1)C(=O)O
InChIInChI=1S/C12H15N3O5S/c1-21-6-5-10(11(16)17)14-12(18)13-8-3-2-4-9(7-8)15(19)20/h2-4,7,10H,5-6H2,1H3,(H,16,17)(H2,13,14,18)
InChIKeyRAYLZYYSJXHNGT-UHFFFAOYSA-N
MW313.34 g/mol
LogP1.92
Rot. Bonds7

About 4-methylsulfanyl-2-[(3-nitrophenyl)carbamoylamino]butanoic acid

4-methylsulfanyl-2-[(3-nitrophenyl)carbamoylamino]butanoic acid (PubChem CID 43103608) has the molecular formula C12H15N3O5S and a molecular weight of 313.34 g/mol. Its IUPAC name is 4-methylsulfanyl-2-[(3-nitrophenyl)carbamoylamino]butanoic acid.

Molecular Properties

Compound Name4-methylsulfanyl-2-[(3-nitrophenyl)carbamoylamino]butanoic acid
PubChem CID43103608
Molecular FormulaC12H15N3O5S
Molecular Weight313.34 g/mol
Exact Mass313.07
IUPAC Name4-methylsulfanyl-2-[(3-nitrophenyl)carbamoylamino]butanoic acid
SMILESCSCCC(NC(=O)Nc1cccc([N+](=O)[O-])c1)C(=O)O
InChIInChI=1S/C12H15N3O5S/c1-21-6-5-10(11(16)17)14-12(18)13-8-3-2-4-9(7-8)15(19)20/h2-4,7,10H,5-6H2,1H3,(H,16,17)(H2,13,14,18)
InChIKeyRAYLZYYSJXHNGT-UHFFFAOYSA-N
XLogP1.92
TPSA121.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.34
LogP ≤ 51.92
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'}

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Related Compounds

4-hydroxy-2-[(3-nitrophenyl)carbamoylamino]butanoic acid
CID 61244044
(2S)-2-[(3-nitrophenyl)carbamoylamino]hexanoic acid
CID 107144866
4-methyl-2-[(3-nitrophenyl)carbamoylamino]pentanoic acid
CID 43096922
bis((2S)-2-[(3-methylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid);sulfur dioxide
CID 135183844
(2S)-2-[[3-(dimethylamino)phenyl]carbamoylamino]-4-methylsulfanylbutanoic acid
CID 115378421
2-[(3-methoxyphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 3326622
2-[[3-(methylaminomethyl)phenyl]carbamoylamino]-4-methylsulfanylbutanoic acid
CID 61408535
1-[(1R)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-3-(3-nitrophenyl)urea
CID 40898654
2-chloro-N-[4-methylsulfanyl-1-(3-nitroanilino)-1-oxobutan-2-yl]benzamide
CID 55347601
(2S)-2-[(3,4-dimethylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 2025963
(2S)-4-methylsulfanyl-2-[(3-nitrophenyl)sulfonylamino]butanoic acid
CID 29043830
(2R)-2-[(3-bromophenyl)carbamoylamino]-4-methylsulfanylbutanoate
CID 7680245

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfanyl-2-[(3-nitrophenyl)carbamoylamino]butanoic acid?
The IUPAC name of 4-methylsulfanyl-2-[(3-nitrophenyl)carbamoylamino]butanoic acid (CID 43103608) is 4-methylsulfanyl-2-[(3-nitrophenyl)carbamoylamino]butanoic acid.
What is the SMILES notation for 4-methylsulfanyl-2-[(3-nitrophenyl)carbamoylamino]butanoic acid?
The canonical SMILES for 4-methylsulfanyl-2-[(3-nitrophenyl)carbamoylamino]butanoic acid is CSCCC(NC(=O)Nc1cccc([N+](=O)[O-])c1)C(=O)O.
What is the InChIKey of 4-methylsulfanyl-2-[(3-nitrophenyl)carbamoylamino]butanoic acid?
The InChIKey is RAYLZYYSJXHNGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O5S/c1-21-6-5-10(11(16)17)14-12(18)13-8-3-2-4-9(7-8)15(19)20/h2-4,7,10H,5-6H2,1H3,(H,16,17)(H2,13,14,18).
What are the key properties of 4-methylsulfanyl-2-[(3-nitrophenyl)carbamoylamino]butanoic acid?
4-methylsulfanyl-2-[(3-nitrophenyl)carbamoylamino]butanoic acid has a molecular weight of 313.34 g/mol, XLogP of 1.92, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanyl-2-[(3-nitrophenyl)carbamoylamino]butanoic acid is sourced from PubChem (CID 43103608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).