3-[[2-(cyclohexylcarbamoylamino)acetyl]amino]-2-phenylpropanoic acid

C18H25N3O4 — CID 119254873

IUPAC3-[[2-(cyclohexylcarbamoylamino)acetyl]amino]-2-phenylpropanoic acid
SMILESO=C(CNC(=O)NC1CCCCC1)NCC(C(=O)O)c1ccccc1
InChIInChI=1S/C18H25N3O4/c22-16(12-20-18(25)21-14-9-5-2-6-10-14)19-11-15(17(23)24)13-7-3-1-4-8-13/h1,3-4,7-8,14-15H,2,5-6,9-12H2,(H,19,22)(H,23,24)(H2,20,21,25)
InChIKeyZHWHDRNLIUTVOG-UHFFFAOYSA-N
MW347.42 g/mol
LogP1.60
Rot. Bonds7

About 3-[[2-(cyclohexylcarbamoylamino)acetyl]amino]-2-phenylpropanoic acid

3-[[2-(cyclohexylcarbamoylamino)acetyl]amino]-2-phenylpropanoic acid (PubChem CID 119254873) has the molecular formula C18H25N3O4 and a molecular weight of 347.42 g/mol. Its IUPAC name is 3-[[2-(cyclohexylcarbamoylamino)acetyl]amino]-2-phenylpropanoic acid.

Molecular Properties

Compound Name3-[[2-(cyclohexylcarbamoylamino)acetyl]amino]-2-phenylpropanoic acid
PubChem CID119254873
Molecular FormulaC18H25N3O4
Molecular Weight347.42 g/mol
Exact Mass347.18
IUPAC Name3-[[2-(cyclohexylcarbamoylamino)acetyl]amino]-2-phenylpropanoic acid
SMILESO=C(CNC(=O)NC1CCCCC1)NCC(C(=O)O)c1ccccc1
InChIInChI=1S/C18H25N3O4/c22-16(12-20-18(25)21-14-9-5-2-6-10-14)19-11-15(17(23)24)13-7-3-1-4-8-13/h1,3-4,7-8,14-15H,2,5-6,9-12H2,(H,19,22)(H,23,24)(H2,20,21,25)
InChIKeyZHWHDRNLIUTVOG-UHFFFAOYSA-N
XLogP1.60
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 51.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

1-cyclopentyl-3-(2,2-diphenylethyl)urea
CID 38287341
3-[[4-(cyclopentanecarbonylamino)cyclohexanecarbonyl]amino]-2-phenylpropanoic acid
CID 75429616
N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-2-(cyclohexylcarbamoylamino)acetamide
CID 119526973
N-[2-(cyclohexylamino)-2-oxoethyl]-2,2-diphenylacetamide
CID 1250894
N-cyclohexyl-2-(cyclopentylcarbamoylamino)acetamide
CID 84516190
1-(3-amino-3-phenylpropyl)-3-cyclohexylurea
CID 80506800
N-cycloheptyl-2-phenylbutanamide
CID 2890971
2-[4-(cyclohexylcarbamoylamino)butanoylamino]-2-phenylacetic acid
CID 119113414
2-(cyclohexylcarbamoylamino)-N-[2-(methylamino)propyl]acetamide;hydrochloride
CID 120829409
1-cyclohexyl-3-[(1S,2S)-2-(cyclohexylcarbamoylamino)-1,2-diphenylethyl]urea
CID 70268253
1-cyclohexyl-3-[2-(cyclohexylcarbamoylamino)-1,2-diphenylethyl]urea
CID 15231966
1-cyclohexyl-3-(5-hydroxy-3-phenylpentyl)urea
CID 121112417

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(cyclohexylcarbamoylamino)acetyl]amino]-2-phenylpropanoic acid?
The IUPAC name of 3-[[2-(cyclohexylcarbamoylamino)acetyl]amino]-2-phenylpropanoic acid (CID 119254873) is 3-[[2-(cyclohexylcarbamoylamino)acetyl]amino]-2-phenylpropanoic acid.
What is the SMILES notation for 3-[[2-(cyclohexylcarbamoylamino)acetyl]amino]-2-phenylpropanoic acid?
The canonical SMILES for 3-[[2-(cyclohexylcarbamoylamino)acetyl]amino]-2-phenylpropanoic acid is O=C(CNC(=O)NC1CCCCC1)NCC(C(=O)O)c1ccccc1.
What is the InChIKey of 3-[[2-(cyclohexylcarbamoylamino)acetyl]amino]-2-phenylpropanoic acid?
The InChIKey is ZHWHDRNLIUTVOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O4/c22-16(12-20-18(25)21-14-9-5-2-6-10-14)19-11-15(17(23)24)13-7-3-1-4-8-13/h1,3-4,7-8,14-15H,2,5-6,9-12H2,(H,19,22)(H,23,24)(H2,20,21,25).
What are the key properties of 3-[[2-(cyclohexylcarbamoylamino)acetyl]amino]-2-phenylpropanoic acid?
3-[[2-(cyclohexylcarbamoylamino)acetyl]amino]-2-phenylpropanoic acid has a molecular weight of 347.42 g/mol, XLogP of 1.60, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(cyclohexylcarbamoylamino)acetyl]amino]-2-phenylpropanoic acid is sourced from PubChem (CID 119254873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).