2-[(4-aminophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid

C12H17N3O3S — CID 108896964

IUPAC2-[(4-aminophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)Nc1ccc(N)cc1)C(=O)O
InChIInChI=1S/C12H17N3O3S/c1-19-7-6-10(11(16)17)15-12(18)14-9-4-2-8(13)3-5-9/h2-5,10H,6-7,13H2,1H3,(H,16,17)(H2,14,15,18)
InChIKeyWBPCVYYWBKBFMC-UHFFFAOYSA-N
MW283.35 g/mol
LogP1.60
Rot. Bonds6

About 2-[(4-aminophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid

2-[(4-aminophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid (PubChem CID 108896964) has the molecular formula C12H17N3O3S and a molecular weight of 283.35 g/mol. Its IUPAC name is 2-[(4-aminophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[(4-aminophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
PubChem CID108896964
Molecular FormulaC12H17N3O3S
Molecular Weight283.35 g/mol
Exact Mass283.10
IUPAC Name2-[(4-aminophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)Nc1ccc(N)cc1)C(=O)O
InChIInChI=1S/C12H17N3O3S/c1-19-7-6-10(11(16)17)15-12(18)14-9-4-2-8(13)3-5-9/h2-5,10H,6-7,13H2,1H3,(H,16,17)(H2,14,15,18)
InChIKeyWBPCVYYWBKBFMC-UHFFFAOYSA-N
XLogP1.60
TPSA104.45 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 51.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[(4-carbamoylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 104909796
(2S)-2-[[4-(dimethylamino)phenyl]carbamoylamino]-4-methylsulfanylbutanoic acid
CID 61203719
(2S)-2-[(4-cyanophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 28509770
(2S)-2-[(4-ethoxyphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 2044140
(2S)-2-[(3,4-dimethylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 2025963
(2R)-2-[(3-bromo-4-methylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 104910312
(2R)-2-[(4-chloro-3-fluorophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 104910038
bis((2S)-2-[(3-methylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid);sulfur dioxide
CID 135183844
2-[(4-bromo-3-methoxyphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 82860101
methyl (2S)-2-[(4-acetylphenyl)carbamoylamino]-4-methylsulfanylbutanoate
CID 663754
(2S)-2-[(3,5-dichloro-4-fluorophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 107576373
(2S)-2-[[3-(dimethylamino)phenyl]carbamoylamino]-4-methylsulfanylbutanoic acid
CID 115378421

Frequently Asked Questions

What is the IUPAC name of 2-[(4-aminophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[(4-aminophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid (CID 108896964) is 2-[(4-aminophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[(4-aminophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[(4-aminophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid is CSCCC(NC(=O)Nc1ccc(N)cc1)C(=O)O.
What is the InChIKey of 2-[(4-aminophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid?
The InChIKey is WBPCVYYWBKBFMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3S/c1-19-7-6-10(11(16)17)15-12(18)14-9-4-2-8(13)3-5-9/h2-5,10H,6-7,13H2,1H3,(H,16,17)(H2,14,15,18).
What are the key properties of 2-[(4-aminophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid?
2-[(4-aminophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid has a molecular weight of 283.35 g/mol, XLogP of 1.60, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-aminophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 108896964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).