4-[(1-methylsulfonylcyclopropyl)methylcarbamoylamino]-5-phenylpentanoic acid

C17H24N2O5S — CID 122012564

IUPAC4-[(1-methylsulfonylcyclopropyl)methylcarbamoylamino]-5-phenylpentanoic acid
SMILESCS(=O)(=O)C1(CNC(=O)NC(CCC(=O)O)Cc2ccccc2)CC1
InChIInChI=1S/C17H24N2O5S/c1-25(23,24)17(9-10-17)12-18-16(22)19-14(7-8-15(20)21)11-13-5-3-2-4-6-13/h2-6,14H,7-12H2,1H3,(H,20,21)(H2,18,19,22)
InChIKeyIVWHVFBMBZARTE-UHFFFAOYSA-N
MW368.46 g/mol
LogP1.34
Rot. Bonds9

About 4-[(1-methylsulfonylcyclopropyl)methylcarbamoylamino]-5-phenylpentanoic acid

4-[(1-methylsulfonylcyclopropyl)methylcarbamoylamino]-5-phenylpentanoic acid (PubChem CID 122012564) has the molecular formula C17H24N2O5S and a molecular weight of 368.46 g/mol. Its IUPAC name is 4-[(1-methylsulfonylcyclopropyl)methylcarbamoylamino]-5-phenylpentanoic acid.

Molecular Properties

Compound Name4-[(1-methylsulfonylcyclopropyl)methylcarbamoylamino]-5-phenylpentanoic acid
PubChem CID122012564
Molecular FormulaC17H24N2O5S
Molecular Weight368.46 g/mol
Exact Mass368.14
IUPAC Name4-[(1-methylsulfonylcyclopropyl)methylcarbamoylamino]-5-phenylpentanoic acid
SMILESCS(=O)(=O)C1(CNC(=O)NC(CCC(=O)O)Cc2ccccc2)CC1
InChIInChI=1S/C17H24N2O5S/c1-25(23,24)17(9-10-17)12-18-16(22)19-14(7-8-15(20)21)11-13-5-3-2-4-6-13/h2-6,14H,7-12H2,1H3,(H,20,21)(H2,18,19,22)
InChIKeyIVWHVFBMBZARTE-UHFFFAOYSA-N
XLogP1.34
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 51.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[4-(hydroxymethyl)oxan-4-yl]methylcarbamoylamino]-5-phenylpentanoic acid
CID 122027630
4-[(1-cyclopropylcyclopropyl)methylcarbamoylamino]-5-phenylpentanoic acid
CID 122007668
5-phenyl-4-(prop-2-ynylcarbamoylamino)pentanoic acid
CID 122027336
4-[[2-(hydroxymethyl)spiro[3.3]heptan-2-yl]methylcarbamoylamino]-5-phenylpentanoic acid
CID 122027955
4-[(1-methylcyclobutyl)carbamoylamino]-5-phenylpentanoic acid
CID 122028258
4-[(2-hydroxy-3-phenylpropyl)carbamoylamino]-5-phenylpentanoic acid
CID 122027128
4-[[1-(hydroxymethyl)-2-phenylcyclopropyl]methylcarbamoylamino]-5-phenylpentanoic acid
CID 122027603
4-(3-fluorobutylcarbamoylamino)-5-phenylpentanoic acid
CID 122015478
4-(1,3-dihydroxypropan-2-ylcarbamoylamino)-5-phenylpentanoic acid
CID 122028316
4-[(2,4-dimethyl-1,3-thiazol-5-yl)methylcarbamoylamino]-5-phenylpentanoic acid
CID 122003736
4-[(4-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]-5-phenylpentanoic acid
CID 122000939
4-(3-methylsulfanylpropylcarbamoylamino)-5-phenylpentanoic acid
CID 122002828

Frequently Asked Questions

What is the IUPAC name of 4-[(1-methylsulfonylcyclopropyl)methylcarbamoylamino]-5-phenylpentanoic acid?
The IUPAC name of 4-[(1-methylsulfonylcyclopropyl)methylcarbamoylamino]-5-phenylpentanoic acid (CID 122012564) is 4-[(1-methylsulfonylcyclopropyl)methylcarbamoylamino]-5-phenylpentanoic acid.
What is the SMILES notation for 4-[(1-methylsulfonylcyclopropyl)methylcarbamoylamino]-5-phenylpentanoic acid?
The canonical SMILES for 4-[(1-methylsulfonylcyclopropyl)methylcarbamoylamino]-5-phenylpentanoic acid is CS(=O)(=O)C1(CNC(=O)NC(CCC(=O)O)Cc2ccccc2)CC1.
What is the InChIKey of 4-[(1-methylsulfonylcyclopropyl)methylcarbamoylamino]-5-phenylpentanoic acid?
The InChIKey is IVWHVFBMBZARTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O5S/c1-25(23,24)17(9-10-17)12-18-16(22)19-14(7-8-15(20)21)11-13-5-3-2-4-6-13/h2-6,14H,7-12H2,1H3,(H,20,21)(H2,18,19,22).
What are the key properties of 4-[(1-methylsulfonylcyclopropyl)methylcarbamoylamino]-5-phenylpentanoic acid?
4-[(1-methylsulfonylcyclopropyl)methylcarbamoylamino]-5-phenylpentanoic acid has a molecular weight of 368.46 g/mol, XLogP of 1.34, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-methylsulfonylcyclopropyl)methylcarbamoylamino]-5-phenylpentanoic acid is sourced from PubChem (CID 122012564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).