3-[(1-cyclopropyl-2-phenylethyl)carbamoyl-methylamino]propanoic acid

C16H22N2O3 — CID 122002942

IUPAC3-[(1-cyclopropyl-2-phenylethyl)carbamoyl-methylamino]propanoic acid
SMILESCN(CCC(=O)O)C(=O)NC(Cc1ccccc1)C1CC1
InChIInChI=1S/C16H22N2O3/c1-18(10-9-15(19)20)16(21)17-14(13-7-8-13)11-12-5-3-2-4-6-12/h2-6,13-14H,7-11H2,1H3,(H,17,21)(H,19,20)
InChIKeyKTSCBHYEFXUBPF-UHFFFAOYSA-N
MW290.36 g/mol
LogP2.12
Rot. Bonds7

About 3-[(1-cyclopropyl-2-phenylethyl)carbamoyl-methylamino]propanoic acid

3-[(1-cyclopropyl-2-phenylethyl)carbamoyl-methylamino]propanoic acid (PubChem CID 122002942) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is 3-[(1-cyclopropyl-2-phenylethyl)carbamoyl-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[(1-cyclopropyl-2-phenylethyl)carbamoyl-methylamino]propanoic acid
PubChem CID122002942
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name3-[(1-cyclopropyl-2-phenylethyl)carbamoyl-methylamino]propanoic acid
SMILESCN(CCC(=O)O)C(=O)NC(Cc1ccccc1)C1CC1
InChIInChI=1S/C16H22N2O3/c1-18(10-9-15(19)20)16(21)17-14(13-7-8-13)11-12-5-3-2-4-6-12/h2-6,13-14H,7-11H2,1H3,(H,17,21)(H,19,20)
InChIKeyKTSCBHYEFXUBPF-UHFFFAOYSA-N
XLogP2.12
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[[1-(2-fluorophenyl)-2-phenylethyl]carbamoyl-methylamino]propanoic acid
CID 122003284
3-[1-cyclopentylpropylcarbamoyl(methyl)amino]propanoic acid
CID 122016782
1-[(1R)-1-cyclopropyl-2-phenylethyl]-3-methoxyurea
CID 95632300
4-[[methyl-[2-(oxan-4-yl)ethyl]carbamoyl]amino]-5-phenylpentanoic acid
CID 122027689
3-[methyl-[(2R)-2-methyl-3-phenylpropanoyl]amino]propanoic acid
CID 99849415
4-[(1-cyclopropyl-2-phenylethyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 120673788
3-[2,3-diphenylpropylcarbamoyl(methyl)amino]propanoic acid
CID 122005203
4-[[cyclobutylmethyl(methyl)carbamoyl]amino]-5-phenylpentanoic acid
CID 122028421
7-amino-N-(1-cyclopropyl-2-phenylethyl)heptanamide;hydrochloride
CID 119796894
3-[[1-(1,3-benzothiazol-2-yl)-2-phenylethyl]carbamoyl-methylamino]propanoic acid
CID 122016727
(2R)-2-[[methyl(propyl)carbamoyl]amino]-3-phenylpropanoic acid
CID 104902324
1-(1-cyclopropyl-2-phenylethyl)-3-(3-hydroxypropyl)urea
CID 111435397

Frequently Asked Questions

What is the IUPAC name of 3-[(1-cyclopropyl-2-phenylethyl)carbamoyl-methylamino]propanoic acid?
The IUPAC name of 3-[(1-cyclopropyl-2-phenylethyl)carbamoyl-methylamino]propanoic acid (CID 122002942) is 3-[(1-cyclopropyl-2-phenylethyl)carbamoyl-methylamino]propanoic acid.
What is the SMILES notation for 3-[(1-cyclopropyl-2-phenylethyl)carbamoyl-methylamino]propanoic acid?
The canonical SMILES for 3-[(1-cyclopropyl-2-phenylethyl)carbamoyl-methylamino]propanoic acid is CN(CCC(=O)O)C(=O)NC(Cc1ccccc1)C1CC1.
What is the InChIKey of 3-[(1-cyclopropyl-2-phenylethyl)carbamoyl-methylamino]propanoic acid?
The InChIKey is KTSCBHYEFXUBPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-18(10-9-15(19)20)16(21)17-14(13-7-8-13)11-12-5-3-2-4-6-12/h2-6,13-14H,7-11H2,1H3,(H,17,21)(H,19,20).
What are the key properties of 3-[(1-cyclopropyl-2-phenylethyl)carbamoyl-methylamino]propanoic acid?
3-[(1-cyclopropyl-2-phenylethyl)carbamoyl-methylamino]propanoic acid has a molecular weight of 290.36 g/mol, XLogP of 2.12, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-cyclopropyl-2-phenylethyl)carbamoyl-methylamino]propanoic acid is sourced from PubChem (CID 122002942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).