4-[[4-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]cyclohexyl]-methylamino]-4-oxobutanoic acid

C19H26F2N2O3 — CID 53324144

IUPAC4-[[4-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]cyclohexyl]-methylamino]-4-oxobutanoic acid
SMILESCN(C(=O)CCC(=O)O)C1CCC([C@H](N)Cc2cc(F)ccc2F)CC1
InChIInChI=1S/C19H26F2N2O3/c1-23(18(24)8-9-19(25)26)15-5-2-12(3-6-15)17(22)11-13-10-14(20)4-7-16(13)21/h4,7,10,12,15,17H,2-3,5-6,8-9,11,22H2,1H3,(H,25,26)/t12?,15?,17-/m1/s1
InChIKeyLURBQPNARFKMJP-MWHAMWOXSA-N
MW368.42 g/mol
LogP2.72
Rot. Bonds7

About 4-[[4-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]cyclohexyl]-methylamino]-4-oxobutanoic acid

4-[[4-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]cyclohexyl]-methylamino]-4-oxobutanoic acid (PubChem CID 53324144) has the molecular formula C19H26F2N2O3 and a molecular weight of 368.42 g/mol. Its IUPAC name is 4-[[4-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]cyclohexyl]-methylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[4-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]cyclohexyl]-methylamino]-4-oxobutanoic acid
PubChem CID53324144
Molecular FormulaC19H26F2N2O3
Molecular Weight368.42 g/mol
Exact Mass368.19
IUPAC Name4-[[4-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]cyclohexyl]-methylamino]-4-oxobutanoic acid
SMILESCN(C(=O)CCC(=O)O)C1CCC([C@H](N)Cc2cc(F)ccc2F)CC1
InChIInChI=1S/C19H26F2N2O3/c1-23(18(24)8-9-19(25)26)15-5-2-12(3-6-15)17(22)11-13-10-14(20)4-7-16(13)21/h4,7,10,12,15,17H,2-3,5-6,8-9,11,22H2,1H3,(H,25,26)/t12?,15?,17-/m1/s1
InChIKeyLURBQPNARFKMJP-MWHAMWOXSA-N
XLogP2.72
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.42
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]cyclohexyl]-methylamino]-4-oxobutanoic acid?
The IUPAC name of 4-[[4-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]cyclohexyl]-methylamino]-4-oxobutanoic acid (CID 53324144) is 4-[[4-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]cyclohexyl]-methylamino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[4-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]cyclohexyl]-methylamino]-4-oxobutanoic acid?
The canonical SMILES for 4-[[4-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]cyclohexyl]-methylamino]-4-oxobutanoic acid is CN(C(=O)CCC(=O)O)C1CCC([C@H](N)Cc2cc(F)ccc2F)CC1.
What is the InChIKey of 4-[[4-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]cyclohexyl]-methylamino]-4-oxobutanoic acid?
The InChIKey is LURBQPNARFKMJP-MWHAMWOXSA-N. The full InChI is InChI=1S/C19H26F2N2O3/c1-23(18(24)8-9-19(25)26)15-5-2-12(3-6-15)17(22)11-13-10-14(20)4-7-16(13)21/h4,7,10,12,15,17H,2-3,5-6,8-9,11,22H2,1H3,(H,25,26)/t12?,15?,17-/m1/s1.
What are the key properties of 4-[[4-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]cyclohexyl]-methylamino]-4-oxobutanoic acid?
4-[[4-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]cyclohexyl]-methylamino]-4-oxobutanoic acid has a molecular weight of 368.42 g/mol, XLogP of 2.72, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]cyclohexyl]-methylamino]-4-oxobutanoic acid is sourced from PubChem (CID 53324144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).