4-[(2-cyano-3-methylphenyl)carbamoylamino]-3-hydroxy-3-methylbutanoic acid

C14H17N3O4 — CID 107799923

IUPAC4-[(2-cyano-3-methylphenyl)carbamoylamino]-3-hydroxy-3-methylbutanoic acid
SMILESCc1cccc(NC(=O)NCC(C)(O)CC(=O)O)c1C#N
InChIInChI=1S/C14H17N3O4/c1-9-4-3-5-11(10(9)7-15)17-13(20)16-8-14(2,21)6-12(18)19/h3-5,21H,6,8H2,1-2H3,(H,18,19)(H2,16,17,20)
InChIKeyFLIVQWCOBDATLX-UHFFFAOYSA-N
MW291.31 g/mol
LogP1.21
Rot. Bonds5

About 4-[(2-cyano-3-methylphenyl)carbamoylamino]-3-hydroxy-3-methylbutanoic acid

4-[(2-cyano-3-methylphenyl)carbamoylamino]-3-hydroxy-3-methylbutanoic acid (PubChem CID 107799923) has the molecular formula C14H17N3O4 and a molecular weight of 291.31 g/mol. Its IUPAC name is 4-[(2-cyano-3-methylphenyl)carbamoylamino]-3-hydroxy-3-methylbutanoic acid.

Molecular Properties

Compound Name4-[(2-cyano-3-methylphenyl)carbamoylamino]-3-hydroxy-3-methylbutanoic acid
PubChem CID107799923
Molecular FormulaC14H17N3O4
Molecular Weight291.31 g/mol
Exact Mass291.12
IUPAC Name4-[(2-cyano-3-methylphenyl)carbamoylamino]-3-hydroxy-3-methylbutanoic acid
SMILESCc1cccc(NC(=O)NCC(C)(O)CC(=O)O)c1C#N
InChIInChI=1S/C14H17N3O4/c1-9-4-3-5-11(10(9)7-15)17-13(20)16-8-14(2,21)6-12(18)19/h3-5,21H,6,8H2,1-2H3,(H,18,19)(H2,16,17,20)
InChIKeyFLIVQWCOBDATLX-UHFFFAOYSA-N
XLogP1.21
TPSA122.45 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 51.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2-cyano-3-methylphenyl)carbamoylamino]acetic acid
CID 107799973
1-(2-cyano-3-methylphenyl)-3-ethylurea
CID 103710079
4-[(2,3-dichlorophenyl)carbamoylamino]-3-hydroxy-3-methylbutanoic acid
CID 66002599
4-[(2-ethylphenyl)carbamoylamino]-3-hydroxy-3-methylbutanoic acid
CID 66001204
4-[(2-chlorophenyl)carbamoylamino]-3-hydroxy-3-methylbutanoic acid
CID 66001350
3-(2-cyano-3-methylanilino)-2-hydroxy-2-methylpropanoic acid
CID 107799451
3-hydroxy-3-methyl-4-[(2-methylsulfanylphenyl)carbamoylamino]butanoic acid
CID 107642376
2-(2-cyano-3-methylanilino)-2-oxoacetic acid
CID 12715815
(2R)-2-[(2-cyano-3-methylphenyl)carbamoylamino]propanoic acid
CID 107799913
N-(2-cyano-3-methylphenyl)-2-(2-hydroxyphenyl)acetamide
CID 107799235
4-[(2-fluoro-4-methylphenyl)carbamoylamino]-3-hydroxy-3-methylbutanoic acid
CID 66002794
4-[(3-cyanophenyl)methylcarbamoylamino]-3-hydroxy-3-methylbutanoic acid
CID 66002432

Frequently Asked Questions

What is the IUPAC name of 4-[(2-cyano-3-methylphenyl)carbamoylamino]-3-hydroxy-3-methylbutanoic acid?
The IUPAC name of 4-[(2-cyano-3-methylphenyl)carbamoylamino]-3-hydroxy-3-methylbutanoic acid (CID 107799923) is 4-[(2-cyano-3-methylphenyl)carbamoylamino]-3-hydroxy-3-methylbutanoic acid.
What is the SMILES notation for 4-[(2-cyano-3-methylphenyl)carbamoylamino]-3-hydroxy-3-methylbutanoic acid?
The canonical SMILES for 4-[(2-cyano-3-methylphenyl)carbamoylamino]-3-hydroxy-3-methylbutanoic acid is Cc1cccc(NC(=O)NCC(C)(O)CC(=O)O)c1C#N.
What is the InChIKey of 4-[(2-cyano-3-methylphenyl)carbamoylamino]-3-hydroxy-3-methylbutanoic acid?
The InChIKey is FLIVQWCOBDATLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O4/c1-9-4-3-5-11(10(9)7-15)17-13(20)16-8-14(2,21)6-12(18)19/h3-5,21H,6,8H2,1-2H3,(H,18,19)(H2,16,17,20).
What are the key properties of 4-[(2-cyano-3-methylphenyl)carbamoylamino]-3-hydroxy-3-methylbutanoic acid?
4-[(2-cyano-3-methylphenyl)carbamoylamino]-3-hydroxy-3-methylbutanoic acid has a molecular weight of 291.31 g/mol, XLogP of 1.21, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-cyano-3-methylphenyl)carbamoylamino]-3-hydroxy-3-methylbutanoic acid is sourced from PubChem (CID 107799923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).