4-[[1-(3-cyanophenyl)cyclopropyl]carbamoylamino]-5-phenylpentanoic acid

C22H23N3O3 — CID 122027628

IUPAC4-[[1-(3-cyanophenyl)cyclopropyl]carbamoylamino]-5-phenylpentanoic acid
SMILESN#Cc1cccc(C2(NC(=O)NC(CCC(=O)O)Cc3ccccc3)CC2)c1
InChIInChI=1S/C22H23N3O3/c23-15-17-7-4-8-18(13-17)22(11-12-22)25-21(28)24-19(9-10-20(26)27)14-16-5-2-1-3-6-16/h1-8,13,19H,9-12,14H2,(H,26,27)(H2,24,25,28)
InChIKeyLGBUZKPGZCCWIY-UHFFFAOYSA-N
MW377.44 g/mol
LogP3.32
Rot. Bonds8

About 4-[[1-(3-cyanophenyl)cyclopropyl]carbamoylamino]-5-phenylpentanoic acid

4-[[1-(3-cyanophenyl)cyclopropyl]carbamoylamino]-5-phenylpentanoic acid (PubChem CID 122027628) has the molecular formula C22H23N3O3 and a molecular weight of 377.44 g/mol. Its IUPAC name is 4-[[1-(3-cyanophenyl)cyclopropyl]carbamoylamino]-5-phenylpentanoic acid.

Molecular Properties

Compound Name4-[[1-(3-cyanophenyl)cyclopropyl]carbamoylamino]-5-phenylpentanoic acid
PubChem CID122027628
Molecular FormulaC22H23N3O3
Molecular Weight377.44 g/mol
Exact Mass377.17
IUPAC Name4-[[1-(3-cyanophenyl)cyclopropyl]carbamoylamino]-5-phenylpentanoic acid
SMILESN#Cc1cccc(C2(NC(=O)NC(CCC(=O)O)Cc3ccccc3)CC2)c1
InChIInChI=1S/C22H23N3O3/c23-15-17-7-4-8-18(13-17)22(11-12-22)25-21(28)24-19(9-10-20(26)27)14-16-5-2-1-3-6-16/h1-8,13,19H,9-12,14H2,(H,26,27)(H2,24,25,28)
InChIKeyLGBUZKPGZCCWIY-UHFFFAOYSA-N
XLogP3.32
TPSA102.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 53.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(1-methylcyclobutyl)carbamoylamino]-5-phenylpentanoic acid
CID 122028258
4-[[2-(hydroxymethyl)-1,3-dihydroinden-2-yl]carbamoylamino]-5-phenylpentanoic acid
CID 122027910
4-[(1-cyclopropylcyclopropyl)methylcarbamoylamino]-5-phenylpentanoic acid
CID 122007668
4-(1,3-dihydroxypropan-2-ylcarbamoylamino)-5-phenylpentanoic acid
CID 122028316
5-phenyl-4-(prop-2-ynylcarbamoylamino)pentanoic acid
CID 122027336
4-[(1-methylcyclohex-3-en-1-yl)carbamoylamino]-5-phenylpentanoic acid
CID 122027410
4-[[(4-cyanophenyl)methyl-methylcarbamoyl]amino]-5-phenylpentanoic acid
CID 122027296
4-[[4-(hydroxymethyl)oxan-4-yl]methylcarbamoylamino]-5-phenylpentanoic acid
CID 122027630
4-[(1-methylsulfonylcyclopropyl)methylcarbamoylamino]-5-phenylpentanoic acid
CID 122012564
4-[(2,3-dimethyloxolan-3-yl)carbamoylamino]-5-phenylpentanoic acid
CID 122028162
1-(4-amino-1,1,1-trifluorobutan-2-yl)-3-[4-(3-cyanophenyl)oxan-4-yl]urea
CID 154801290
4-[(2-hydroxy-3-phenylpropyl)carbamoylamino]-5-phenylpentanoic acid
CID 122027128

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(3-cyanophenyl)cyclopropyl]carbamoylamino]-5-phenylpentanoic acid?
The IUPAC name of 4-[[1-(3-cyanophenyl)cyclopropyl]carbamoylamino]-5-phenylpentanoic acid (CID 122027628) is 4-[[1-(3-cyanophenyl)cyclopropyl]carbamoylamino]-5-phenylpentanoic acid.
What is the SMILES notation for 4-[[1-(3-cyanophenyl)cyclopropyl]carbamoylamino]-5-phenylpentanoic acid?
The canonical SMILES for 4-[[1-(3-cyanophenyl)cyclopropyl]carbamoylamino]-5-phenylpentanoic acid is N#Cc1cccc(C2(NC(=O)NC(CCC(=O)O)Cc3ccccc3)CC2)c1.
What is the InChIKey of 4-[[1-(3-cyanophenyl)cyclopropyl]carbamoylamino]-5-phenylpentanoic acid?
The InChIKey is LGBUZKPGZCCWIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O3/c23-15-17-7-4-8-18(13-17)22(11-12-22)25-21(28)24-19(9-10-20(26)27)14-16-5-2-1-3-6-16/h1-8,13,19H,9-12,14H2,(H,26,27)(H2,24,25,28).
What are the key properties of 4-[[1-(3-cyanophenyl)cyclopropyl]carbamoylamino]-5-phenylpentanoic acid?
4-[[1-(3-cyanophenyl)cyclopropyl]carbamoylamino]-5-phenylpentanoic acid has a molecular weight of 377.44 g/mol, XLogP of 3.32, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(3-cyanophenyl)cyclopropyl]carbamoylamino]-5-phenylpentanoic acid is sourced from PubChem (CID 122027628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).