(2R,3R)-2,3-dibenzoyloxy-4-(cyclohexylamino)-4-oxobutanoic acid

C24H25NO7 — CID 26476592

IUPAC(2R,3R)-2,3-dibenzoyloxy-4-(cyclohexylamino)-4-oxobutanoic acid
SMILESO=C(O[C@@H](C(=O)O)[C@@H](OC(=O)c1ccccc1)C(=O)NC1CCCCC1)c1ccccc1
InChIInChI=1S/C24H25NO7/c26-21(25-18-14-8-3-9-15-18)19(31-23(29)16-10-4-1-5-11-16)20(22(27)28)32-24(30)17-12-6-2-7-13-17/h1-2,4-7,10-13,18-20H,3,8-9,14-15H2,(H,25,26)(H,27,28)/t19-,20-/m1/s1
InChIKeyZZWUKEMQKMEPAB-WOJBJXKFSA-N
MW439.46 g/mol
LogP2.97
Rot. Bonds8

About (2R,3R)-2,3-dibenzoyloxy-4-(cyclohexylamino)-4-oxobutanoic acid

(2R,3R)-2,3-dibenzoyloxy-4-(cyclohexylamino)-4-oxobutanoic acid (PubChem CID 26476592) has the molecular formula C24H25NO7 and a molecular weight of 439.46 g/mol. Its IUPAC name is (2R,3R)-2,3-dibenzoyloxy-4-(cyclohexylamino)-4-oxobutanoic acid.

Molecular Properties

Compound Name(2R,3R)-2,3-dibenzoyloxy-4-(cyclohexylamino)-4-oxobutanoic acid
PubChem CID26476592
Molecular FormulaC24H25NO7
Molecular Weight439.46 g/mol
Exact Mass439.16
IUPAC Name(2R,3R)-2,3-dibenzoyloxy-4-(cyclohexylamino)-4-oxobutanoic acid
SMILESO=C(O[C@@H](C(=O)O)[C@@H](OC(=O)c1ccccc1)C(=O)NC1CCCCC1)c1ccccc1
InChIInChI=1S/C24H25NO7/c26-21(25-18-14-8-3-9-15-18)19(31-23(29)16-10-4-1-5-11-16)20(22(27)28)32-24(30)17-12-6-2-7-13-17/h1-2,4-7,10-13,18-20H,3,8-9,14-15H2,(H,25,26)(H,27,28)/t19-,20-/m1/s1
InChIKeyZZWUKEMQKMEPAB-WOJBJXKFSA-N
XLogP2.97
TPSA119.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.46
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2R,3R)-2,3-dibenzoyloxy-4-(cyclohexylamino)-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

[1-(cyclohexylamino)-1-oxopropan-2-yl] benzoate
CID 42902121
(2S,3S)-2-benzoyloxy-3-carboxyoxybutanedioic acid
CID 171380866
(2S,3S)-4-anilino-2,3-dibenzoyloxy-4-oxobutanoic acid
CID 41301449
[(2R)-1-(cyclohexylamino)propan-2-yl] benzoate
CID 57202485
N-cyclohexyl-2-oxo-2-phenylacetamide
CID 11436176
[(2S)-1-(cyclohexylamino)propan-2-yl] benzoate;hydrochloride
CID 66584128
(1-cyclohexyl-2-hydroxyethyl) benzoate
CID 85344980
[(2S,3S)-2,3-dibenzoyloxy-3-carboxypropanoyl]oxidanium
CID 162457899
(2R,3R)-2-acetyloxy-3-benzoyloxybutanedioic acid
CID 159363648
3-benzoyloxy-3-cyclohexylpropanoic acid
CID 170239924
(2S,3S)-2,3-dibenzoyloxy-4-(4-fluoroanilino)-4-oxobutanoic acid
CID 41301838
(2S,3R)-2,3-dibenzoyloxy-4-(2-fluoroanilino)-4-oxobutanoic acid
CID 41301415

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2,3-dibenzoyloxy-4-(cyclohexylamino)-4-oxobutanoic acid?
The IUPAC name of (2R,3R)-2,3-dibenzoyloxy-4-(cyclohexylamino)-4-oxobutanoic acid (CID 26476592) is (2R,3R)-2,3-dibenzoyloxy-4-(cyclohexylamino)-4-oxobutanoic acid.
What is the SMILES notation for (2R,3R)-2,3-dibenzoyloxy-4-(cyclohexylamino)-4-oxobutanoic acid?
The canonical SMILES for (2R,3R)-2,3-dibenzoyloxy-4-(cyclohexylamino)-4-oxobutanoic acid is O=C(O[C@@H](C(=O)O)[C@@H](OC(=O)c1ccccc1)C(=O)NC1CCCCC1)c1ccccc1.
What is the InChIKey of (2R,3R)-2,3-dibenzoyloxy-4-(cyclohexylamino)-4-oxobutanoic acid?
The InChIKey is ZZWUKEMQKMEPAB-WOJBJXKFSA-N. The full InChI is InChI=1S/C24H25NO7/c26-21(25-18-14-8-3-9-15-18)19(31-23(29)16-10-4-1-5-11-16)20(22(27)28)32-24(30)17-12-6-2-7-13-17/h1-2,4-7,10-13,18-20H,3,8-9,14-15H2,(H,25,26)(H,27,28)/t19-,20-/m1/s1.
What are the key properties of (2R,3R)-2,3-dibenzoyloxy-4-(cyclohexylamino)-4-oxobutanoic acid?
(2R,3R)-2,3-dibenzoyloxy-4-(cyclohexylamino)-4-oxobutanoic acid has a molecular weight of 439.46 g/mol, XLogP of 2.97, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2,3-dibenzoyloxy-4-(cyclohexylamino)-4-oxobutanoic acid is sourced from PubChem (CID 26476592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).