(2S)-2-cyclohexyl-2-(2,3-dihydro-1H-inden-2-yl)-2-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]acetic acid

C27H32N2O4 — CID 87239892

IUPAC(2S)-2-cyclohexyl-2-(2,3-dihydro-1H-inden-2-yl)-2-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]acetic acid
SMILESO=C(/C=C/c1ccc(CN[C@@](C(=O)O)(C2CCCCC2)C2Cc3ccccc3C2)cc1)NO
InChIInChI=1S/C27H32N2O4/c30-25(29-33)15-14-19-10-12-20(13-11-19)18-28-27(26(31)32,23-8-2-1-3-9-23)24-16-21-6-4-5-7-22(21)17-24/h4-7,10-15,23-24,28,33H,1-3,8-9,16-18H2,(H,29,30)(H,31,32)/b15-14+/t27-/m0/s1
InChIKeyWPSRDFFZPUNAJF-RTHBMQBDSA-N
MW448.56 g/mol
LogP4.11
Rot. Bonds8

About (2S)-2-cyclohexyl-2-(2,3-dihydro-1H-inden-2-yl)-2-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]acetic acid

(2S)-2-cyclohexyl-2-(2,3-dihydro-1H-inden-2-yl)-2-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]acetic acid (PubChem CID 87239892) has the molecular formula C27H32N2O4 and a molecular weight of 448.56 g/mol. Its IUPAC name is (2S)-2-cyclohexyl-2-(2,3-dihydro-1H-inden-2-yl)-2-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]acetic acid.

Molecular Properties

Compound Name(2S)-2-cyclohexyl-2-(2,3-dihydro-1H-inden-2-yl)-2-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]acetic acid
PubChem CID87239892
Molecular FormulaC27H32N2O4
Molecular Weight448.56 g/mol
Exact Mass448.24
IUPAC Name(2S)-2-cyclohexyl-2-(2,3-dihydro-1H-inden-2-yl)-2-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]acetic acid
SMILESO=C(/C=C/c1ccc(CN[C@@](C(=O)O)(C2CCCCC2)C2Cc3ccccc3C2)cc1)NO
InChIInChI=1S/C27H32N2O4/c30-25(29-33)15-14-19-10-12-20(13-11-19)18-28-27(26(31)32,23-8-2-1-3-9-23)24-16-21-6-4-5-7-22(21)17-24/h4-7,10-15,23-24,28,33H,1-3,8-9,16-18H2,(H,29,30)(H,31,32)/b15-14+/t27-/m0/s1
InChIKeyWPSRDFFZPUNAJF-RTHBMQBDSA-N
XLogP4.11
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.56
LogP ≤ 54.11
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'}

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Related Compounds

(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
(2S)-2-cyclohexyl-2-cyclopentyl-2-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]benzoyl]amino]acetic acid
CID 87239681
cyclopentyl (2S)-2-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]-2-methyl-3-phenylpropanoate
CID 46892115
N-hydroxy-3-[4-[1-(2-phenylacetyl)pyrrolidin-2-yl]phenyl]prop-2-enamide
CID 76728695
(2S)-2-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]-2-phenylacetic acid
CID 87239867
(E)-3-[6-(2,3-dihydro-1H-inden-2-ylamino)-3-pyridinyl]-N-hydroxyprop-2-enamide;hydrochloride
CID 87637365
(E)-N-(2-hydroxycyclohexyl)-3-phenylprop-2-enamide
CID 14965451
(E)-N-hydroxy-3-[4-[(2S)-1-phenacylpyrrolidin-2-yl]phenyl]prop-2-enamide
CID 141249488
cyclopentyl 1-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]cyclopropane-1-carboxylate
CID 46891976
(E)-N-cycloheptyl-3-phenylprop-2-enamide
CID 6027758
N-hydroxy-3-[4-[(2-phenoxyethylamino)methyl]phenyl]prop-2-enamide
CID 85390507

Frequently Asked Questions

What is the IUPAC name of (2S)-2-cyclohexyl-2-(2,3-dihydro-1H-inden-2-yl)-2-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]acetic acid?
The IUPAC name of (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) is (2S)-2-cyclohexyl-2-(2,3-dihydro-1H-inden-2-yl)-2-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]acetic acid.
What is the SMILES notation for (2S)-2-cyclohexyl-2-(2,3-dihydro-1H-inden-2-yl)-2-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]acetic acid?
The canonical SMILES for (2S)-2-cyclohexyl-2-(2,3-dihydro-1H-inden-2-yl)-2-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]acetic acid is O=C(/C=C/c1ccc(CN[C@@](C(=O)O)(C2CCCCC2)C2Cc3ccccc3C2)cc1)NO.
What is the InChIKey of (2S)-2-cyclohexyl-2-(2,3-dihydro-1H-inden-2-yl)-2-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]acetic acid?
The InChIKey is WPSRDFFZPUNAJF-RTHBMQBDSA-N. The full InChI is InChI=1S/C27H32N2O4/c30-25(29-33)15-14-19-10-12-20(13-11-19)18-28-27(26(31)32,23-8-2-1-3-9-23)24-16-21-6-4-5-7-22(21)17-24/h4-7,10-15,23-24,28,33H,1-3,8-9,16-18H2,(H,29,30)(H,31,32)/b15-14+/t27-/m0/s1.
What are the key properties of (2S)-2-cyclohexyl-2-(2,3-dihydro-1H-inden-2-yl)-2-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]acetic acid?
(2S)-2-cyclohexyl-2-(2,3-dihydro-1H-inden-2-yl)-2-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]acetic acid has a molecular weight of 448.56 g/mol, XLogP of 4.11, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-cyclohexyl-2-(2,3-dihydro-1H-inden-2-yl)-2-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]acetic acid is sourced from PubChem (CID 87239892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).