3-[2-(4-ethylphenyl)ethylcarbamoyl-methylamino]propanoic acid

C15H22N2O3 — CID 122002816

IUPAC3-[2-(4-ethylphenyl)ethylcarbamoyl-methylamino]propanoic acid
SMILESCCc1ccc(CCNC(=O)N(C)CCC(=O)O)cc1
InChIInChI=1S/C15H22N2O3/c1-3-12-4-6-13(7-5-12)8-10-16-15(20)17(2)11-9-14(18)19/h4-7H,3,8-11H2,1-2H3,(H,16,20)(H,18,19)
InChIKeyFDGSBLFBTXQTQF-UHFFFAOYSA-N
MW278.35 g/mol
LogP1.91
Rot. Bonds7

About 3-[2-(4-ethylphenyl)ethylcarbamoyl-methylamino]propanoic acid

3-[2-(4-ethylphenyl)ethylcarbamoyl-methylamino]propanoic acid (PubChem CID 122002816) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is 3-[2-(4-ethylphenyl)ethylcarbamoyl-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[2-(4-ethylphenyl)ethylcarbamoyl-methylamino]propanoic acid
PubChem CID122002816
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Name3-[2-(4-ethylphenyl)ethylcarbamoyl-methylamino]propanoic acid
SMILESCCc1ccc(CCNC(=O)N(C)CCC(=O)O)cc1
InChIInChI=1S/C15H22N2O3/c1-3-12-4-6-13(7-5-12)8-10-16-15(20)17(2)11-9-14(18)19/h4-7H,3,8-11H2,1-2H3,(H,16,20)(H,18,19)
InChIKeyFDGSBLFBTXQTQF-UHFFFAOYSA-N
XLogP1.91
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 60989059
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CID 94693925
4-[2-[[methyl(pentyl)carbamoyl]amino]ethyl]benzoic acid
CID 61198157
3-[methyl-[2-(3-propoxyphenyl)ethylcarbamoyl]amino]propanoic acid
CID 122007167
1-ethyl-3-[2-(4-fluorophenyl)ethyl]-1-methylurea
CID 115603517
3-[methyl-[2-(3-nitrophenyl)ethylcarbamoyl]amino]propanoic acid
CID 122008086
3-[2-(4-ethylphenyl)ethyl]-1-[(2-hydroxycyclopentyl)methyl]-1-methylurea
CID 109398672
3-[[4-(2-hydroxypropan-2-yl)phenyl]methylcarbamoyl-methylamino]propanoic acid
CID 122010565
4-[2-[[2-cyanoethyl(methyl)carbamoyl]amino]ethyl]benzoic acid
CID 61183840
3-[[methyl(propyl)carbamoyl]amino]propanoic acid
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4-[4-[2-(dimethylcarbamoylamino)ethyl]anilino]-4-oxobutanoic acid
CID 166249706

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-ethylphenyl)ethylcarbamoyl-methylamino]propanoic acid?
The IUPAC name of 3-[2-(4-ethylphenyl)ethylcarbamoyl-methylamino]propanoic acid (CID 122002816) is 3-[2-(4-ethylphenyl)ethylcarbamoyl-methylamino]propanoic acid.
What is the SMILES notation for 3-[2-(4-ethylphenyl)ethylcarbamoyl-methylamino]propanoic acid?
The canonical SMILES for 3-[2-(4-ethylphenyl)ethylcarbamoyl-methylamino]propanoic acid is CCc1ccc(CCNC(=O)N(C)CCC(=O)O)cc1.
What is the InChIKey of 3-[2-(4-ethylphenyl)ethylcarbamoyl-methylamino]propanoic acid?
The InChIKey is FDGSBLFBTXQTQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-3-12-4-6-13(7-5-12)8-10-16-15(20)17(2)11-9-14(18)19/h4-7H,3,8-11H2,1-2H3,(H,16,20)(H,18,19).
What are the key properties of 3-[2-(4-ethylphenyl)ethylcarbamoyl-methylamino]propanoic acid?
3-[2-(4-ethylphenyl)ethylcarbamoyl-methylamino]propanoic acid has a molecular weight of 278.35 g/mol, XLogP of 1.91, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-ethylphenyl)ethylcarbamoyl-methylamino]propanoic acid is sourced from PubChem (CID 122002816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).