(2S)-2-benzyl-4-(cyclohexylamino)-4-oxobutanoic acid

C17H23NO3 — CID 829380

IUPAC(2S)-2-benzyl-4-(cyclohexylamino)-4-oxobutanoic acid
SMILESO=C(C[C@H](Cc1ccccc1)C(=O)O)NC1CCCCC1
InChIInChI=1S/C17H23NO3/c19-16(18-15-9-5-2-6-10-15)12-14(17(20)21)11-13-7-3-1-4-8-13/h1,3-4,7-8,14-15H,2,5-6,9-12H2,(H,18,19)(H,20,21)/t14-/m0/s1
InChIKeyAINGTUIEGSYZKD-AWEZNQCLSA-N
MW289.37 g/mol
LogP2.77
Rot. Bonds6

About (2S)-2-benzyl-4-(cyclohexylamino)-4-oxobutanoic acid

(2S)-2-benzyl-4-(cyclohexylamino)-4-oxobutanoic acid (PubChem CID 829380) has the molecular formula C17H23NO3 and a molecular weight of 289.37 g/mol. Its IUPAC name is (2S)-2-benzyl-4-(cyclohexylamino)-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-2-benzyl-4-(cyclohexylamino)-4-oxobutanoic acid
PubChem CID829380
Molecular FormulaC17H23NO3
Molecular Weight289.37 g/mol
Exact Mass289.17
IUPAC Name(2S)-2-benzyl-4-(cyclohexylamino)-4-oxobutanoic acid
SMILESO=C(C[C@H](Cc1ccccc1)C(=O)O)NC1CCCCC1
InChIInChI=1S/C17H23NO3/c19-16(18-15-9-5-2-6-10-15)12-14(17(20)21)11-13-7-3-1-4-8-13/h1,3-4,7-8,14-15H,2,5-6,9-12H2,(H,18,19)(H,20,21)/t14-/m0/s1
InChIKeyAINGTUIEGSYZKD-AWEZNQCLSA-N
XLogP2.77
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.37
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-(benzylamino)-4-(cyclohexylamino)-4-oxobutanoic acid
CID 562125
N-cyclopentyl-2-phenylacetamide;hydrochloride
CID 69292876
methyl (2R)-2-[[(3S)-5-(cyclohexylamino)-3-methyl-5-oxopentanoyl]amino]-3-phenylpropanoate
CID 7326241
methyl (2R)-2-[[(3R)-5-(cyclododecylamino)-3-methyl-5-oxopentanoyl]amino]-3-phenylpropanoate
CID 41263636
2-[2-(cycloheptylamino)-2-oxoethyl]pentanoic acid
CID 112516456
2-benzyl-4-[[1-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]amino]-4-oxobutanoic acid
CID 155956934
4-benzyl-N-cyclohexylnonanamide
CID 176730329
2-(benzylamino)-N-cyclohexylacetamide
CID 19163991
(3S)-N-cyclopentyl-3-phenylbutanamide
CID 697485
N-benzyl-N'-cyclohexylpropanediamide
CID 108942512
N-[2-(cyclohexylamino)-2-oxoethyl]-2-phenylacetamide
CID 51160966
2-[benzyl(methyl)amino]-N-cyclohexylacetamide
CID 54808837

Frequently Asked Questions

What is the IUPAC name of (2S)-2-benzyl-4-(cyclohexylamino)-4-oxobutanoic acid?
The IUPAC name of (2S)-2-benzyl-4-(cyclohexylamino)-4-oxobutanoic acid (CID 829380) is (2S)-2-benzyl-4-(cyclohexylamino)-4-oxobutanoic acid.
What is the SMILES notation for (2S)-2-benzyl-4-(cyclohexylamino)-4-oxobutanoic acid?
The canonical SMILES for (2S)-2-benzyl-4-(cyclohexylamino)-4-oxobutanoic acid is O=C(C[C@H](Cc1ccccc1)C(=O)O)NC1CCCCC1.
What is the InChIKey of (2S)-2-benzyl-4-(cyclohexylamino)-4-oxobutanoic acid?
The InChIKey is AINGTUIEGSYZKD-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H23NO3/c19-16(18-15-9-5-2-6-10-15)12-14(17(20)21)11-13-7-3-1-4-8-13/h1,3-4,7-8,14-15H,2,5-6,9-12H2,(H,18,19)(H,20,21)/t14-/m0/s1.
What are the key properties of (2S)-2-benzyl-4-(cyclohexylamino)-4-oxobutanoic acid?
(2S)-2-benzyl-4-(cyclohexylamino)-4-oxobutanoic acid has a molecular weight of 289.37 g/mol, XLogP of 2.77, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-benzyl-4-(cyclohexylamino)-4-oxobutanoic acid is sourced from PubChem (CID 829380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).