4-[1-(3,4-dimethylphenyl)ethylcarbamoylamino]butanoic acid

C15H22N2O3 — CID 122017520

IUPAC4-[1-(3,4-dimethylphenyl)ethylcarbamoylamino]butanoic acid
SMILESCc1ccc(C(C)NC(=O)NCCCC(=O)O)cc1C
InChIInChI=1S/C15H22N2O3/c1-10-6-7-13(9-11(10)2)12(3)17-15(20)16-8-4-5-14(18)19/h6-7,9,12H,4-5,8H2,1-3H3,(H,18,19)(H2,16,17,20)
InChIKeySAMHKBHFATZEOS-UHFFFAOYSA-N
MW278.35 g/mol
LogP2.53
Rot. Bonds6

About 4-[1-(3,4-dimethylphenyl)ethylcarbamoylamino]butanoic acid

4-[1-(3,4-dimethylphenyl)ethylcarbamoylamino]butanoic acid (PubChem CID 122017520) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is 4-[1-(3,4-dimethylphenyl)ethylcarbamoylamino]butanoic acid.

Molecular Properties

Compound Name4-[1-(3,4-dimethylphenyl)ethylcarbamoylamino]butanoic acid
PubChem CID122017520
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Name4-[1-(3,4-dimethylphenyl)ethylcarbamoylamino]butanoic acid
SMILESCc1ccc(C(C)NC(=O)NCCCC(=O)O)cc1C
InChIInChI=1S/C15H22N2O3/c1-10-6-7-13(9-11(10)2)12(3)17-15(20)16-8-4-5-14(18)19/h6-7,9,12H,4-5,8H2,1-3H3,(H,18,19)(H2,16,17,20)
InChIKeySAMHKBHFATZEOS-UHFFFAOYSA-N
XLogP2.53
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 ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]carbamoylamino]butanoic acid
CID 122011640
4-[1-[3-(methylsulfamoyl)phenyl]ethylcarbamoylamino]butanoic acid
CID 122000391
4-[[1-(3,4-dimethylphenyl)ethylcarbamoylamino]methyl]benzoic acid
CID 122017519
3-[1-(3-bromophenyl)ethylcarbamoylamino]propanoic acid
CID 54967412
3-[[(1S)-1-(4-bromophenyl)ethyl]carbamoylamino]propanoic acid
CID 94221926
4-[1-(3-imidazol-1-ylphenyl)ethylcarbamoylamino]butanoic acid
CID 122004350
1-[(1S)-1-phenylethyl]-3-[8-[[(1S)-1-phenylethyl]carbamoylamino]octyl]urea
CID 102519107
4-[[(1S)-1-(2-chlorophenyl)ethyl]carbamoylamino]butanoic acid
CID 122015571
3-chloro-N-[1-(3,4-dimethylphenyl)ethyl]propanamide
CID 17326498
4-[(4-hydroxy-4-phenylbutan-2-yl)carbamoylamino]butanoic acid
CID 122022223
1-(3-hydroxypropyl)-3-[(1S)-1-(4-methyl-3-nitrophenyl)ethyl]urea
CID 97006427
3-(1-pyridin-4-ylethylcarbamoylamino)propanoic acid
CID 61198838

Frequently Asked Questions

What is the IUPAC name of 4-[1-(3,4-dimethylphenyl)ethylcarbamoylamino]butanoic acid?
The IUPAC name of 4-[1-(3,4-dimethylphenyl)ethylcarbamoylamino]butanoic acid (CID 122017520) is 4-[1-(3,4-dimethylphenyl)ethylcarbamoylamino]butanoic acid.
What is the SMILES notation for 4-[1-(3,4-dimethylphenyl)ethylcarbamoylamino]butanoic acid?
The canonical SMILES for 4-[1-(3,4-dimethylphenyl)ethylcarbamoylamino]butanoic acid is Cc1ccc(C(C)NC(=O)NCCCC(=O)O)cc1C.
What is the InChIKey of 4-[1-(3,4-dimethylphenyl)ethylcarbamoylamino]butanoic acid?
The InChIKey is SAMHKBHFATZEOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-10-6-7-13(9-11(10)2)12(3)17-15(20)16-8-4-5-14(18)19/h6-7,9,12H,4-5,8H2,1-3H3,(H,18,19)(H2,16,17,20).
What are the key properties of 4-[1-(3,4-dimethylphenyl)ethylcarbamoylamino]butanoic acid?
4-[1-(3,4-dimethylphenyl)ethylcarbamoylamino]butanoic acid has a molecular weight of 278.35 g/mol, XLogP of 2.53, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(3,4-dimethylphenyl)ethylcarbamoylamino]butanoic acid is sourced from PubChem (CID 122017520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).