2-[(2,5-dimethylphenyl)methylcarbamoylamino]pentanoic acid

C15H22N2O3 — CID 60707388

IUPAC2-[(2,5-dimethylphenyl)methylcarbamoylamino]pentanoic acid
SMILESCCCC(NC(=O)NCc1cc(C)ccc1C)C(=O)O
InChIInChI=1S/C15H22N2O3/c1-4-5-13(14(18)19)17-15(20)16-9-12-8-10(2)6-7-11(12)3/h6-8,13H,4-5,9H2,1-3H3,(H,18,19)(H2,16,17,20)
InChIKeyBJNTVECFUQFPHN-UHFFFAOYSA-N
MW278.35 g/mol
LogP2.36
Rot. Bonds6

About 2-[(2,5-dimethylphenyl)methylcarbamoylamino]pentanoic acid

2-[(2,5-dimethylphenyl)methylcarbamoylamino]pentanoic acid (PubChem CID 60707388) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is 2-[(2,5-dimethylphenyl)methylcarbamoylamino]pentanoic acid.

Molecular Properties

Compound Name2-[(2,5-dimethylphenyl)methylcarbamoylamino]pentanoic acid
PubChem CID60707388
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Name2-[(2,5-dimethylphenyl)methylcarbamoylamino]pentanoic acid
SMILESCCCC(NC(=O)NCc1cc(C)ccc1C)C(=O)O
InChIInChI=1S/C15H22N2O3/c1-4-5-13(14(18)19)17-15(20)16-9-12-8-10(2)6-7-11(12)3/h6-8,13H,4-5,9H2,1-3H3,(H,18,19)(H2,16,17,20)
InChIKeyBJNTVECFUQFPHN-UHFFFAOYSA-N
XLogP2.36
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-[(3-methylphenyl)methylcarbamoylamino]pentanoic acid
CID 30121245
1-[(2,5-dimethylphenyl)methyl]-3-propan-2-ylurea
CID 110774794
2-[(2,5-dimethylphenyl)carbamoylamino]pentanoic acid
CID 61199945
2-[(2,5-dichlorophenyl)methylcarbamoylamino]pentanoic acid
CID 65315785
(2,5-dimethylphenyl)methylcarbamic acid
CID 67570724
2-[(4-chloro-2-fluorophenyl)methylcarbamoylamino]pentanoic acid
CID 114848472
2-[(2-chloro-4-methylphenyl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid
CID 106861975
1-amino-3-[(2,5-dimethylphenyl)methyl]urea
CID 115192596
(2R)-5-amino-2-[[2-(2,5-dimethylphenyl)acetyl]amino]-5-oxopentanoic acid
CID 107829986
2-[[2-(2,5-dimethylphenyl)acetyl]amino]-4-methoxybutanoic acid
CID 62539659
(2R)-2-[(2-ethylphenyl)methylcarbamoylamino]-4-hydroxybutanoic acid
CID 107828101
(2S)-2-[(2-bromo-4-methylphenyl)carbamoylamino]pentanoic acid
CID 107565893

Frequently Asked Questions

What is the IUPAC name of 2-[(2,5-dimethylphenyl)methylcarbamoylamino]pentanoic acid?
The IUPAC name of 2-[(2,5-dimethylphenyl)methylcarbamoylamino]pentanoic acid (CID 60707388) is 2-[(2,5-dimethylphenyl)methylcarbamoylamino]pentanoic acid.
What is the SMILES notation for 2-[(2,5-dimethylphenyl)methylcarbamoylamino]pentanoic acid?
The canonical SMILES for 2-[(2,5-dimethylphenyl)methylcarbamoylamino]pentanoic acid is CCCC(NC(=O)NCc1cc(C)ccc1C)C(=O)O.
What is the InChIKey of 2-[(2,5-dimethylphenyl)methylcarbamoylamino]pentanoic acid?
The InChIKey is BJNTVECFUQFPHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-4-5-13(14(18)19)17-15(20)16-9-12-8-10(2)6-7-11(12)3/h6-8,13H,4-5,9H2,1-3H3,(H,18,19)(H2,16,17,20).
What are the key properties of 2-[(2,5-dimethylphenyl)methylcarbamoylamino]pentanoic acid?
2-[(2,5-dimethylphenyl)methylcarbamoylamino]pentanoic acid has a molecular weight of 278.35 g/mol, XLogP of 2.36, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,5-dimethylphenyl)methylcarbamoylamino]pentanoic acid is sourced from PubChem (CID 60707388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).