2-(benzylamino)-4-(cyclohexylamino)-4-oxobutanoic acid

C17H24N2O3 — CID 562125

IUPAC2-(benzylamino)-4-(cyclohexylamino)-4-oxobutanoic acid
SMILESO=C(CC(NCc1ccccc1)C(=O)O)NC1CCCCC1
InChIInChI=1S/C17H24N2O3/c20-16(19-14-9-5-2-6-10-14)11-15(17(21)22)18-12-13-7-3-1-4-8-13/h1,3-4,7-8,14-15,18H,2,5-6,9-12H2,(H,19,20)(H,21,22)
InChIKeyVCCYANQOUCPGQP-UHFFFAOYSA-N
MW304.39 g/mol
LogP2.07
Rot. Bonds7

About 2-(benzylamino)-4-(cyclohexylamino)-4-oxobutanoic acid

2-(benzylamino)-4-(cyclohexylamino)-4-oxobutanoic acid (PubChem CID 562125) has the molecular formula C17H24N2O3 and a molecular weight of 304.39 g/mol. Its IUPAC name is 2-(benzylamino)-4-(cyclohexylamino)-4-oxobutanoic acid.

Molecular Properties

Compound Name2-(benzylamino)-4-(cyclohexylamino)-4-oxobutanoic acid
PubChem CID562125
Molecular FormulaC17H24N2O3
Molecular Weight304.39 g/mol
Exact Mass304.18
IUPAC Name2-(benzylamino)-4-(cyclohexylamino)-4-oxobutanoic acid
SMILESO=C(CC(NCc1ccccc1)C(=O)O)NC1CCCCC1
InChIInChI=1S/C17H24N2O3/c20-16(19-14-9-5-2-6-10-14)11-15(17(21)22)18-12-13-7-3-1-4-8-13/h1,3-4,7-8,14-15,18H,2,5-6,9-12H2,(H,19,20)(H,21,22)
InChIKeyVCCYANQOUCPGQP-UHFFFAOYSA-N
XLogP2.07
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 52.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-benzyl-4-(cyclohexylamino)-4-oxobutanoic acid
CID 829380
2-(benzylamino)-N-cyclohexylacetamide
CID 19163991
N-benzyl-N'-cyclohexylpropanediamide
CID 108942512
N-cyclopentyl-2-phenylacetamide;hydrochloride
CID 69292876
(3S)-N-cyclopentyl-3-phenylbutanamide
CID 697485
N-[2-(cyclohexylamino)-2-oxoethyl]-2-phenylacetamide
CID 51160966
2-[benzyl(methyl)amino]-N-cyclohexylacetamide
CID 54808837
N-cycloheptyl-2-[[(1S)-1-phenylethyl]amino]acetamide
CID 63867372
2-(benzylamino)-N-cyclohexyl-2-sulfanylideneacetamide
CID 2976790
N-cyclopropyl-2-phenylacetamide
CID 5175687
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

Frequently Asked Questions

What is the IUPAC name of 2-(benzylamino)-4-(cyclohexylamino)-4-oxobutanoic acid?
The IUPAC name of 2-(benzylamino)-4-(cyclohexylamino)-4-oxobutanoic acid (CID 562125) is 2-(benzylamino)-4-(cyclohexylamino)-4-oxobutanoic acid.
What is the SMILES notation for 2-(benzylamino)-4-(cyclohexylamino)-4-oxobutanoic acid?
The canonical SMILES for 2-(benzylamino)-4-(cyclohexylamino)-4-oxobutanoic acid is O=C(CC(NCc1ccccc1)C(=O)O)NC1CCCCC1.
What is the InChIKey of 2-(benzylamino)-4-(cyclohexylamino)-4-oxobutanoic acid?
The InChIKey is VCCYANQOUCPGQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O3/c20-16(19-14-9-5-2-6-10-14)11-15(17(21)22)18-12-13-7-3-1-4-8-13/h1,3-4,7-8,14-15,18H,2,5-6,9-12H2,(H,19,20)(H,21,22).
What are the key properties of 2-(benzylamino)-4-(cyclohexylamino)-4-oxobutanoic acid?
2-(benzylamino)-4-(cyclohexylamino)-4-oxobutanoic acid has a molecular weight of 304.39 g/mol, XLogP of 2.07, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzylamino)-4-(cyclohexylamino)-4-oxobutanoic acid is sourced from PubChem (CID 562125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).