(2S)-2-cyclohexyl-2-cyclopentyl-2-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]benzoyl]amino]acetic acid

C23H30N2O5 — CID 87239681

IUPAC(2S)-2-cyclohexyl-2-cyclopentyl-2-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]benzoyl]amino]acetic acid
SMILESO=C(/C=C/c1ccc(C(=O)N[C@](C(=O)O)(C2CCCCC2)C2CCCC2)cc1)NO
InChIInChI=1S/C23H30N2O5/c26-20(25-30)15-12-16-10-13-17(14-11-16)21(27)24-23(22(28)29,19-8-4-5-9-19)18-6-2-1-3-7-18/h10-15,18-19,30H,1-9H2,(H,24,27)(H,25,26)(H,28,29)/b15-12+/t23-/m1/s1
InChIKeyCLBOJSGMGCALDY-MEWQITQSSA-N
MW414.50 g/mol
LogP3.53
Rot. Bonds7

About (2S)-2-cyclohexyl-2-cyclopentyl-2-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]benzoyl]amino]acetic acid

(2S)-2-cyclohexyl-2-cyclopentyl-2-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]benzoyl]amino]acetic acid (PubChem CID 87239681) has the molecular formula C23H30N2O5 and a molecular weight of 414.50 g/mol. Its IUPAC name is (2S)-2-cyclohexyl-2-cyclopentyl-2-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]benzoyl]amino]acetic acid.

Molecular Properties

Compound Name(2S)-2-cyclohexyl-2-cyclopentyl-2-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]benzoyl]amino]acetic acid
PubChem CID87239681
Molecular FormulaC23H30N2O5
Molecular Weight414.50 g/mol
Exact Mass414.22
IUPAC Name(2S)-2-cyclohexyl-2-cyclopentyl-2-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]benzoyl]amino]acetic acid
SMILESO=C(/C=C/c1ccc(C(=O)N[C@](C(=O)O)(C2CCCCC2)C2CCCC2)cc1)NO
InChIInChI=1S/C23H30N2O5/c26-20(25-30)15-12-16-10-13-17(14-11-16)21(27)24-23(22(28)29,19-8-4-5-9-19)18-6-2-1-3-7-18/h10-15,18-19,30H,1-9H2,(H,24,27)(H,25,26)(H,28,29)/b15-12+/t23-/m1/s1
InChIKeyCLBOJSGMGCALDY-MEWQITQSSA-N
XLogP3.53
TPSA115.73 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.50
LogP ≤ 53.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2S)-2-cyclohexyl-2-cyclopentyl-2-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]benzoyl]amino]acetic 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-cyclohexyl-2-(2,3-dihydro-1H-inden-2-yl)-2-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]acetic acid
CID 87239892
4-[(E)-3-(cycloheptylamino)-3-oxoprop-1-enyl]-N-cyclopropylbenzamide
CID 35559791
(2S)-2-cyclopentyl-2-[[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]-2-phenylacetic acid
CID 173039845
(2R)-2-cyclopentyl-2-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]-2-phenylacetic acid
CID 87239812
4-[(E)-3-cyclohexyl-3-oxoprop-1-enyl]benzoic acid
CID 9028454
(E)-3-(4-tert-butylphenyl)-N-cyclohexylprop-2-enamide
CID 1322783
3-[4-(cyclobutylcarbamoyl)phenyl]prop-2-enoic acid
CID 76943368
(E)-N-(2-hydroxycyclohexyl)-3-phenylprop-2-enamide
CID 14965451
cyclopentyl (2S)-2-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]benzoyl]amino]-4-methylpentanoate
CID 87530080
tert-butyl N-[[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]benzoyl]amino]carbamate
CID 123502017
(E)-N-cycloheptyl-3-phenylprop-2-enamide
CID 6027758
(E)-N-(2-hydroxycyclohexyl)-3-(4-hydroxyphenyl)prop-2-enamide
CID 55063743

Frequently Asked Questions

What is the IUPAC name of (2S)-2-cyclohexyl-2-cyclopentyl-2-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]benzoyl]amino]acetic acid?
The IUPAC name of (2S)-2-cyclohexyl-2-cyclopentyl-2-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]benzoyl]amino]acetic acid (CID 87239681) is (2S)-2-cyclohexyl-2-cyclopentyl-2-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]benzoyl]amino]acetic acid.
What is the SMILES notation for (2S)-2-cyclohexyl-2-cyclopentyl-2-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]benzoyl]amino]acetic acid?
The canonical SMILES for (2S)-2-cyclohexyl-2-cyclopentyl-2-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]benzoyl]amino]acetic acid is O=C(/C=C/c1ccc(C(=O)N[C@](C(=O)O)(C2CCCCC2)C2CCCC2)cc1)NO.
What is the InChIKey of (2S)-2-cyclohexyl-2-cyclopentyl-2-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]benzoyl]amino]acetic acid?
The InChIKey is CLBOJSGMGCALDY-MEWQITQSSA-N. The full InChI is InChI=1S/C23H30N2O5/c26-20(25-30)15-12-16-10-13-17(14-11-16)21(27)24-23(22(28)29,19-8-4-5-9-19)18-6-2-1-3-7-18/h10-15,18-19,30H,1-9H2,(H,24,27)(H,25,26)(H,28,29)/b15-12+/t23-/m1/s1.
What are the key properties of (2S)-2-cyclohexyl-2-cyclopentyl-2-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]benzoyl]amino]acetic acid?
(2S)-2-cyclohexyl-2-cyclopentyl-2-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]benzoyl]amino]acetic acid has a molecular weight of 414.50 g/mol, XLogP of 3.53, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-cyclohexyl-2-cyclopentyl-2-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]benzoyl]amino]acetic acid is sourced from PubChem (CID 87239681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).