(2S)-2-[(4-cyanophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid

C13H15N3O3S — CID 28509770

IUPAC(2S)-2-[(4-cyanophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)Nc1ccc(C#N)cc1)C(=O)O
InChIInChI=1S/C13H15N3O3S/c1-20-7-6-11(12(17)18)16-13(19)15-10-4-2-9(8-14)3-5-10/h2-5,11H,6-7H2,1H3,(H,17,18)(H2,15,16,19)/t11-/m0/s1
InChIKeyDKFFSOAKRGJHQW-NSHDSACASA-N
MW293.35 g/mol
LogP1.89
Rot. Bonds6

About (2S)-2-[(4-cyanophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid

(2S)-2-[(4-cyanophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid (PubChem CID 28509770) has the molecular formula C13H15N3O3S and a molecular weight of 293.35 g/mol. Its IUPAC name is (2S)-2-[(4-cyanophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(4-cyanophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
PubChem CID28509770
Molecular FormulaC13H15N3O3S
Molecular Weight293.35 g/mol
Exact Mass293.08
IUPAC Name(2S)-2-[(4-cyanophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)Nc1ccc(C#N)cc1)C(=O)O
InChIInChI=1S/C13H15N3O3S/c1-20-7-6-11(12(17)18)16-13(19)15-10-4-2-9(8-14)3-5-10/h2-5,11H,6-7H2,1H3,(H,17,18)(H2,15,16,19)/t11-/m0/s1
InChIKeyDKFFSOAKRGJHQW-NSHDSACASA-N
XLogP1.89
TPSA102.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.35
LogP ≤ 51.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[(4-cyanophenyl)carbamoylamino]-4-hydroxybutanoic acid
CID 114005089
2-[(4-aminophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 108896964
2-[(5-cyano-2-methylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 62104887
(2R)-2-[(2-chloro-5-cyanophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 104910469
(2S)-2-[(4-ethoxyphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 2044140
(2S)-2-[[4-(dimethylamino)phenyl]carbamoylamino]-4-methylsulfanylbutanoic acid
CID 61203719
(2R)-2-[(4-carbamoylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 104909796
(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
(2S)-2-[(2-cyano-4-fluorophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 82682561
(2R)-2-[(2-cyano-3-fluorophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 104909928

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-cyanophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2S)-2-[(4-cyanophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid (CID 28509770) is (2S)-2-[(4-cyanophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-[(4-cyanophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2S)-2-[(4-cyanophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid is CSCC[C@H](NC(=O)Nc1ccc(C#N)cc1)C(=O)O.
What is the InChIKey of (2S)-2-[(4-cyanophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid?
The InChIKey is DKFFSOAKRGJHQW-NSHDSACASA-N. The full InChI is InChI=1S/C13H15N3O3S/c1-20-7-6-11(12(17)18)16-13(19)15-10-4-2-9(8-14)3-5-10/h2-5,11H,6-7H2,1H3,(H,17,18)(H2,15,16,19)/t11-/m0/s1.
What are the key properties of (2S)-2-[(4-cyanophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid?
(2S)-2-[(4-cyanophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid has a molecular weight of 293.35 g/mol, XLogP of 1.89, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-cyanophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 28509770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).