(2S)-2-[(2-cyclohexylacetyl)amino]-4-methoxy-4-oxobutanoic acid

C13H21NO5 — CID 63307198

IUPAC(2S)-2-[(2-cyclohexylacetyl)amino]-4-methoxy-4-oxobutanoic acid
SMILESCOC(=O)C[C@H](NC(=O)CC1CCCCC1)C(=O)O
InChIInChI=1S/C13H21NO5/c1-19-12(16)8-10(13(17)18)14-11(15)7-9-5-3-2-4-6-9/h9-10H,2-8H2,1H3,(H,14,15)(H,17,18)/t10-/m0/s1
InChIKeyJTHZAGMXBCUEPE-JTQLQIEISA-N
MW271.31 g/mol
LogP1.09
Rot. Bonds6

About (2S)-2-[(2-cyclohexylacetyl)amino]-4-methoxy-4-oxobutanoic acid

(2S)-2-[(2-cyclohexylacetyl)amino]-4-methoxy-4-oxobutanoic acid (PubChem CID 63307198) has the molecular formula C13H21NO5 and a molecular weight of 271.31 g/mol. Its IUPAC name is (2S)-2-[(2-cyclohexylacetyl)amino]-4-methoxy-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-cyclohexylacetyl)amino]-4-methoxy-4-oxobutanoic acid
PubChem CID63307198
Molecular FormulaC13H21NO5
Molecular Weight271.31 g/mol
Exact Mass271.14
IUPAC Name(2S)-2-[(2-cyclohexylacetyl)amino]-4-methoxy-4-oxobutanoic acid
SMILESCOC(=O)C[C@H](NC(=O)CC1CCCCC1)C(=O)O
InChIInChI=1S/C13H21NO5/c1-19-12(16)8-10(13(17)18)14-11(15)7-9-5-3-2-4-6-9/h9-10H,2-8H2,1H3,(H,14,15)(H,17,18)/t10-/m0/s1
InChIKeyJTHZAGMXBCUEPE-JTQLQIEISA-N
XLogP1.09
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.31
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[(2-cyclohexylacetyl)amino]-4-methoxy-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-[(2-cyclopropylacetyl)amino]-4-methoxy-4-oxobutanoic acid
CID 63306811
2-[(2-cycloheptylacetyl)amino]butanoic acid
CID 115909894
2-[(2-cyclobutylacetyl)amino]butanedioic acid
CID 103162089
(2S)-2-[(2-cyclohexylacetyl)amino]-5-ethoxy-5-oxopentanoic acid
CID 107039239
(2S)-2-[(2-cycloheptylacetyl)amino]pentanedioic acid
CID 104928841
2-[(2-cyclohexylacetyl)amino]-4-methylsulfanylbutanoic acid
CID 43183375
2-[(2-cyclopentylacetyl)amino]hexanoic acid
CID 60657212
(2S)-2-[(2-cyclohexylacetyl)amino]propanoic acid
CID 51604978
2-[(2-cyclohexylacetyl)amino]-4-methylsulfonylbutanoic acid
CID 43107936
5-methoxy-5-oxo-2-[(2-piperidin-4-ylacetyl)amino]pentanoic acid
CID 82786150
(2S)-2-[(2-cyclobutylacetyl)amino]-4-hydroxybutanoic acid
CID 107822267
2-[(2-cyclobutylacetyl)amino]-4-hydroxybutanoic acid
CID 103161841

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-cyclohexylacetyl)amino]-4-methoxy-4-oxobutanoic acid?
The IUPAC name of (2S)-2-[(2-cyclohexylacetyl)amino]-4-methoxy-4-oxobutanoic acid (CID 63307198) is (2S)-2-[(2-cyclohexylacetyl)amino]-4-methoxy-4-oxobutanoic acid.
What is the SMILES notation for (2S)-2-[(2-cyclohexylacetyl)amino]-4-methoxy-4-oxobutanoic acid?
The canonical SMILES for (2S)-2-[(2-cyclohexylacetyl)amino]-4-methoxy-4-oxobutanoic acid is COC(=O)C[C@H](NC(=O)CC1CCCCC1)C(=O)O.
What is the InChIKey of (2S)-2-[(2-cyclohexylacetyl)amino]-4-methoxy-4-oxobutanoic acid?
The InChIKey is JTHZAGMXBCUEPE-JTQLQIEISA-N. The full InChI is InChI=1S/C13H21NO5/c1-19-12(16)8-10(13(17)18)14-11(15)7-9-5-3-2-4-6-9/h9-10H,2-8H2,1H3,(H,14,15)(H,17,18)/t10-/m0/s1.
What are the key properties of (2S)-2-[(2-cyclohexylacetyl)amino]-4-methoxy-4-oxobutanoic acid?
(2S)-2-[(2-cyclohexylacetyl)amino]-4-methoxy-4-oxobutanoic acid has a molecular weight of 271.31 g/mol, XLogP of 1.09, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-cyclohexylacetyl)amino]-4-methoxy-4-oxobutanoic acid is sourced from PubChem (CID 63307198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).