4-[[4-[(1S)-1-amino-2-[cyclobutyl(methyl)amino]-2-oxoethyl]cyclohexyl]amino]-4-oxobutanoic acid

C17H29N3O4 — CID 70338432

IUPAC4-[[4-[(1S)-1-amino-2-[cyclobutyl(methyl)amino]-2-oxoethyl]cyclohexyl]amino]-4-oxobutanoic acid
SMILESCN(C(=O)[C@@H](N)C1CCC(NC(=O)CCC(=O)O)CC1)C1CCC1
InChIInChI=1S/C17H29N3O4/c1-20(13-3-2-4-13)17(24)16(18)11-5-7-12(8-6-11)19-14(21)9-10-15(22)23/h11-13,16H,2-10,18H2,1H3,(H,19,21)(H,22,23)/t11?,12?,16-/m0/s1
InChIKeyDAIQWRVQMFLXNW-PPUFBPAQSA-N
MW339.44 g/mol
LogP0.86
Rot. Bonds7

About 4-[[4-[(1S)-1-amino-2-[cyclobutyl(methyl)amino]-2-oxoethyl]cyclohexyl]amino]-4-oxobutanoic acid

4-[[4-[(1S)-1-amino-2-[cyclobutyl(methyl)amino]-2-oxoethyl]cyclohexyl]amino]-4-oxobutanoic acid (PubChem CID 70338432) has the molecular formula C17H29N3O4 and a molecular weight of 339.44 g/mol. Its IUPAC name is 4-[[4-[(1S)-1-amino-2-[cyclobutyl(methyl)amino]-2-oxoethyl]cyclohexyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[4-[(1S)-1-amino-2-[cyclobutyl(methyl)amino]-2-oxoethyl]cyclohexyl]amino]-4-oxobutanoic acid
PubChem CID70338432
Molecular FormulaC17H29N3O4
Molecular Weight339.44 g/mol
Exact Mass339.22
IUPAC Name4-[[4-[(1S)-1-amino-2-[cyclobutyl(methyl)amino]-2-oxoethyl]cyclohexyl]amino]-4-oxobutanoic acid
SMILESCN(C(=O)[C@@H](N)C1CCC(NC(=O)CCC(=O)O)CC1)C1CCC1
InChIInChI=1S/C17H29N3O4/c1-20(13-3-2-4-13)17(24)16(18)11-5-7-12(8-6-11)19-14(21)9-10-15(22)23/h11-13,16H,2-10,18H2,1H3,(H,19,21)(H,22,23)/t11?,12?,16-/m0/s1
InChIKeyDAIQWRVQMFLXNW-PPUFBPAQSA-N
XLogP0.86
TPSA112.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 50.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 4-[[4-[(1S)-1-amino-2-[cyclobutyl(methyl)amino]-2-oxoethyl]cyclohexyl]amino]-4-oxobutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-amino-N-cyclobutyl-N-methyl-2-[4-[(2-phenylacetyl)amino]cyclohexyl]acetamide
CID 70338370
methyl N-[4-[(1S)-1-amino-2-[cyclobutyl(methyl)amino]-2-oxoethyl]cyclohexyl]carbamate
CID 70338011
N-[4-[(1S)-1-amino-2-[cyclobutyl(methyl)amino]-2-oxoethyl]cyclohexyl]-3-phenylmethoxypropanamide
CID 70338458
(2S)-2-amino-2-cyclohexyl-N-cyclopentyl-N-methylacetamide
CID 70337102
2-[4-[(1S)-1-amino-2-[cyclobutyl(methyl)amino]-2-oxoethyl]cyclohexyl]acetic acid
CID 70337796
2-amino-N-cyclobutyl-N-methyl-2-[4-(methylsulfanylamino)cyclohexyl]acetamide
CID 143017092
(2S)-2-amino-N-cyclobutyl-N-methyl-2-(4-methylcyclohexyl)acetamide
CID 70337039
(2S)-2-amino-N-cyclobutyl-2-[4-(hydroxymethyl)cyclohexyl]-N-methylacetamide
CID 70337489
(2S)-2-amino-N-cyclobutyl-N-methyl-2-[4-[(4-methylphenyl)carbamoylamino]cyclohexyl]acetamide
CID 70337947
N-[4-[(1S)-1-amino-2-[cyclobutyl(methyl)amino]-2-oxoethyl]cyclohexyl]-2-(methylsulfonylmethyl)benzamide
CID 70337098
4-(cycloheptylamino)-4-oxobutanoic acid
CID 2932888
(2S)-2-amino-N-cyclobutyl-N-methyl-2-[4-(methylamino)cyclohexyl]acetamide;2-(3-phenylphenyl)acetaldehyde
CID 143016994

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(1S)-1-amino-2-[cyclobutyl(methyl)amino]-2-oxoethyl]cyclohexyl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-[[4-[(1S)-1-amino-2-[cyclobutyl(methyl)amino]-2-oxoethyl]cyclohexyl]amino]-4-oxobutanoic acid (CID 70338432) is 4-[[4-[(1S)-1-amino-2-[cyclobutyl(methyl)amino]-2-oxoethyl]cyclohexyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[4-[(1S)-1-amino-2-[cyclobutyl(methyl)amino]-2-oxoethyl]cyclohexyl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[[4-[(1S)-1-amino-2-[cyclobutyl(methyl)amino]-2-oxoethyl]cyclohexyl]amino]-4-oxobutanoic acid is CN(C(=O)[C@@H](N)C1CCC(NC(=O)CCC(=O)O)CC1)C1CCC1.
What is the InChIKey of 4-[[4-[(1S)-1-amino-2-[cyclobutyl(methyl)amino]-2-oxoethyl]cyclohexyl]amino]-4-oxobutanoic acid?
The InChIKey is DAIQWRVQMFLXNW-PPUFBPAQSA-N. The full InChI is InChI=1S/C17H29N3O4/c1-20(13-3-2-4-13)17(24)16(18)11-5-7-12(8-6-11)19-14(21)9-10-15(22)23/h11-13,16H,2-10,18H2,1H3,(H,19,21)(H,22,23)/t11?,12?,16-/m0/s1.
What are the key properties of 4-[[4-[(1S)-1-amino-2-[cyclobutyl(methyl)amino]-2-oxoethyl]cyclohexyl]amino]-4-oxobutanoic acid?
4-[[4-[(1S)-1-amino-2-[cyclobutyl(methyl)amino]-2-oxoethyl]cyclohexyl]amino]-4-oxobutanoic acid has a molecular weight of 339.44 g/mol, XLogP of 0.86, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(1S)-1-amino-2-[cyclobutyl(methyl)amino]-2-oxoethyl]cyclohexyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 70338432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).