4-[(4-cyanophenyl)carbamoylamino]-4-methylpentanoic acid

C14H17N3O3 — CID 62043313

IUPAC4-[(4-cyanophenyl)carbamoylamino]-4-methylpentanoic acid
SMILESCC(C)(CCC(=O)O)NC(=O)Nc1ccc(C#N)cc1
InChIInChI=1S/C14H17N3O3/c1-14(2,8-7-12(18)19)17-13(20)16-11-5-3-10(9-15)4-6-11/h3-6H,7-8H2,1-2H3,(H,18,19)(H2,16,17,20)
InChIKeyFKMGFQSGVCFWRJ-UHFFFAOYSA-N
MW275.31 g/mol
LogP2.32
Rot. Bonds5

About 4-[(4-cyanophenyl)carbamoylamino]-4-methylpentanoic acid

4-[(4-cyanophenyl)carbamoylamino]-4-methylpentanoic acid (PubChem CID 62043313) has the molecular formula C14H17N3O3 and a molecular weight of 275.31 g/mol. Its IUPAC name is 4-[(4-cyanophenyl)carbamoylamino]-4-methylpentanoic acid.

Molecular Properties

Compound Name4-[(4-cyanophenyl)carbamoylamino]-4-methylpentanoic acid
PubChem CID62043313
Molecular FormulaC14H17N3O3
Molecular Weight275.31 g/mol
Exact Mass275.13
IUPAC Name4-[(4-cyanophenyl)carbamoylamino]-4-methylpentanoic acid
SMILESCC(C)(CCC(=O)O)NC(=O)Nc1ccc(C#N)cc1
InChIInChI=1S/C14H17N3O3/c1-14(2,8-7-12(18)19)17-13(20)16-11-5-3-10(9-15)4-6-11/h3-6H,7-8H2,1-2H3,(H,18,19)(H2,16,17,20)
InChIKeyFKMGFQSGVCFWRJ-UHFFFAOYSA-N
XLogP2.32
TPSA102.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 52.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[4-(1-cyanoethylsulfonyl)phenyl]carbamoylamino]-4-methylpentanoic acid
CID 122091461
4-[[4-(3-methoxy-3-oxopropyl)phenyl]carbamoylamino]-4-methylpentanoic acid
CID 122079578
4-[[4-(cyclopentylcarbamoyl)phenyl]carbamoylamino]-4-methylpentanoic acid
CID 122076790
1-(4-cyanophenyl)-3-(1,1,1,3,3-pentafluoro-2-methylbutan-2-yl)urea
CID 123852561
4-methyl-4-[[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]carbamoylamino]pentanoic acid
CID 122089266
4-[(4-bromo-3,5-dimethylphenyl)carbamoylamino]-4-methylpentanoic acid
CID 107576260
6-[(4-cyanophenyl)carbamoylamino]hexanoic acid
CID 16788289
4-[(2-ethylpyrimidin-5-yl)carbamoylamino]-4-methylpentanoic acid
CID 122087422
4-[(3-carbamoylphenyl)carbamoylamino]-4-methylpentanoic acid
CID 107809515
4-[(4-fluoro-3-methoxyphenyl)carbamoylamino]-4-methylpentanoic acid
CID 114840334
2-[4-[(4-cyanophenyl)carbamoylamino]phenyl]acetic acid
CID 16784091
4-methyl-4-[[2-(4-methylanilino)-2-oxoacetyl]amino]pentanoic acid
CID 62041566

Frequently Asked Questions

What is the IUPAC name of 4-[(4-cyanophenyl)carbamoylamino]-4-methylpentanoic acid?
The IUPAC name of 4-[(4-cyanophenyl)carbamoylamino]-4-methylpentanoic acid (CID 62043313) is 4-[(4-cyanophenyl)carbamoylamino]-4-methylpentanoic acid.
What is the SMILES notation for 4-[(4-cyanophenyl)carbamoylamino]-4-methylpentanoic acid?
The canonical SMILES for 4-[(4-cyanophenyl)carbamoylamino]-4-methylpentanoic acid is CC(C)(CCC(=O)O)NC(=O)Nc1ccc(C#N)cc1.
What is the InChIKey of 4-[(4-cyanophenyl)carbamoylamino]-4-methylpentanoic acid?
The InChIKey is FKMGFQSGVCFWRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3/c1-14(2,8-7-12(18)19)17-13(20)16-11-5-3-10(9-15)4-6-11/h3-6H,7-8H2,1-2H3,(H,18,19)(H2,16,17,20).
What are the key properties of 4-[(4-cyanophenyl)carbamoylamino]-4-methylpentanoic acid?
4-[(4-cyanophenyl)carbamoylamino]-4-methylpentanoic acid has a molecular weight of 275.31 g/mol, XLogP of 2.32, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-cyanophenyl)carbamoylamino]-4-methylpentanoic acid is sourced from PubChem (CID 62043313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).