2-[(5-cyano-2-methylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid

C14H17N3O3S — CID 62104887

IUPAC2-[(5-cyano-2-methylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)Nc1cc(C#N)ccc1C)C(=O)O
InChIInChI=1S/C14H17N3O3S/c1-9-3-4-10(8-15)7-12(9)17-14(20)16-11(13(18)19)5-6-21-2/h3-4,7,11H,5-6H2,1-2H3,(H,18,19)(H2,16,17,20)
InChIKeySPYQICGMMXDDPK-UHFFFAOYSA-N
MW307.38 g/mol
LogP2.19
Rot. Bonds6

About 2-[(5-cyano-2-methylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid

2-[(5-cyano-2-methylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid (PubChem CID 62104887) has the molecular formula C14H17N3O3S and a molecular weight of 307.38 g/mol. Its IUPAC name is 2-[(5-cyano-2-methylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[(5-cyano-2-methylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
PubChem CID62104887
Molecular FormulaC14H17N3O3S
Molecular Weight307.38 g/mol
Exact Mass307.10
IUPAC Name2-[(5-cyano-2-methylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)Nc1cc(C#N)ccc1C)C(=O)O
InChIInChI=1S/C14H17N3O3S/c1-9-3-4-10(8-15)7-12(9)17-14(20)16-11(13(18)19)5-6-21-2/h3-4,7,11H,5-6H2,1-2H3,(H,18,19)(H2,16,17,20)
InChIKeySPYQICGMMXDDPK-UHFFFAOYSA-N
XLogP2.19
TPSA102.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.38
LogP ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[(2-chloro-5-cyanophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 104910469
(2S)-2-[(4-cyanophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 28509770
(2S)-2-amino-N-(5-cyano-2-methylphenyl)-4-methylsulfanylbutanamide
CID 62103015
(2S)-2-[(2-cyano-4-fluorophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 82682561
(2S)-2-[(3,4-dimethylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 2025963
2-[(2,3-dimethylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 3693101
2-[(4-methyl-3-pyridinyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 63327509
(2R)-2-[(2-cyano-3-fluorophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 104909928
1-(5-cyano-2-methylphenyl)-3-[(2S)-3-methylbutan-2-yl]urea
CID 94826096
(2S)-2-[(2,5-dimethylphenyl)carbamoylamino]-4-methylsulfanylbutanoate
CID 2004394
2-[(2-bromo-4-methylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 61181164
(2R)-2-[(3-bromo-4-methylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 104910312

Frequently Asked Questions

What is the IUPAC name of 2-[(5-cyano-2-methylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[(5-cyano-2-methylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid (CID 62104887) is 2-[(5-cyano-2-methylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[(5-cyano-2-methylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[(5-cyano-2-methylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid is CSCCC(NC(=O)Nc1cc(C#N)ccc1C)C(=O)O.
What is the InChIKey of 2-[(5-cyano-2-methylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid?
The InChIKey is SPYQICGMMXDDPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3S/c1-9-3-4-10(8-15)7-12(9)17-14(20)16-11(13(18)19)5-6-21-2/h3-4,7,11H,5-6H2,1-2H3,(H,18,19)(H2,16,17,20).
What are the key properties of 2-[(5-cyano-2-methylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid?
2-[(5-cyano-2-methylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid has a molecular weight of 307.38 g/mol, XLogP of 2.19, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-cyano-2-methylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 62104887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).