(2S)-2-cyclopentyl-2-[[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]-2-phenylacetic acid

C23H26N2O4 — CID 173039845

IUPAC(2S)-2-cyclopentyl-2-[[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]-2-phenylacetic acid
SMILESO=C(C=Cc1ccc(CN[C@](C(=O)O)(c2ccccc2)C2CCCC2)cc1)NO
InChIInChI=1S/C23H26N2O4/c26-21(25-29)15-14-17-10-12-18(13-11-17)16-24-23(22(27)28,20-8-4-5-9-20)19-6-2-1-3-7-19/h1-3,6-7,10-15,20,24,29H,4-5,8-9,16H2,(H,25,26)(H,27,28)/t23-/m1/s1
InChIKeyPJRPXMLFHDICIN-HSZRJFAPSA-N
MW394.47 g/mol
LogP3.47
Rot. Bonds8

About (2S)-2-cyclopentyl-2-[[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]-2-phenylacetic acid

(2S)-2-cyclopentyl-2-[[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]-2-phenylacetic acid (PubChem CID 173039845) has the molecular formula C23H26N2O4 and a molecular weight of 394.47 g/mol. Its IUPAC name is (2S)-2-cyclopentyl-2-[[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]-2-phenylacetic acid.

Molecular Properties

Compound Name(2S)-2-cyclopentyl-2-[[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]-2-phenylacetic acid
PubChem CID173039845
Molecular FormulaC23H26N2O4
Molecular Weight394.47 g/mol
Exact Mass394.19
IUPAC Name(2S)-2-cyclopentyl-2-[[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]-2-phenylacetic acid
SMILESO=C(C=Cc1ccc(CN[C@](C(=O)O)(c2ccccc2)C2CCCC2)cc1)NO
InChIInChI=1S/C23H26N2O4/c26-21(25-29)15-14-17-10-12-18(13-11-17)16-24-23(22(27)28,20-8-4-5-9-20)19-6-2-1-3-7-19/h1-3,6-7,10-15,20,24,29H,4-5,8-9,16H2,(H,25,26)(H,27,28)/t23-/m1/s1
InChIKeyPJRPXMLFHDICIN-HSZRJFAPSA-N
XLogP3.47
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 53.47
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

(2R)-2-cyclopentyl-2-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]-2-phenylacetic acid
CID 87239812
(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
cyclopentyl (2S)-2-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]-2-methyl-3-phenylpropanoate
CID 46892115
(2S)-2-cyclohexyl-2-cyclopentyl-2-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]benzoyl]amino]acetic acid
CID 87239681
(2S)-2-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]-2-phenylacetic acid
CID 87239867
N-hydroxy-3-[4-[1-(2-phenylacetyl)pyrrolidin-2-yl]phenyl]prop-2-enamide
CID 76728695
(E)-N-(2-hydroxycyclohexyl)-3-phenylprop-2-enamide
CID 14965451
cyclopentyl 1-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]cyclopropane-1-carboxylate
CID 46891976
N-hydroxy-3-[4-[(2-phenoxyethylamino)methyl]phenyl]prop-2-enamide
CID 85390507
cyclopentyl (2R)-2-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate
CID 87239840
(E)-3-phenyl-N-[(1S,2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]cyclohexyl]prop-2-enamide
CID 1334632
(E)-N-hydroxy-3-[4-[(2S)-1-phenacylpyrrolidin-2-yl]phenyl]prop-2-enamide
CID 141249488

Frequently Asked Questions

What is the IUPAC name of (2S)-2-cyclopentyl-2-[[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]-2-phenylacetic acid?
The IUPAC name of (2S)-2-cyclopentyl-2-[[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]-2-phenylacetic acid (CID 173039845) is (2S)-2-cyclopentyl-2-[[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]-2-phenylacetic acid.
What is the SMILES notation for (2S)-2-cyclopentyl-2-[[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]-2-phenylacetic acid?
The canonical SMILES for (2S)-2-cyclopentyl-2-[[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]-2-phenylacetic acid is O=C(C=Cc1ccc(CN[C@](C(=O)O)(c2ccccc2)C2CCCC2)cc1)NO.
What is the InChIKey of (2S)-2-cyclopentyl-2-[[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]-2-phenylacetic acid?
The InChIKey is PJRPXMLFHDICIN-HSZRJFAPSA-N. The full InChI is InChI=1S/C23H26N2O4/c26-21(25-29)15-14-17-10-12-18(13-11-17)16-24-23(22(27)28,20-8-4-5-9-20)19-6-2-1-3-7-19/h1-3,6-7,10-15,20,24,29H,4-5,8-9,16H2,(H,25,26)(H,27,28)/t23-/m1/s1.
What are the key properties of (2S)-2-cyclopentyl-2-[[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]-2-phenylacetic acid?
(2S)-2-cyclopentyl-2-[[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]-2-phenylacetic acid has a molecular weight of 394.47 g/mol, XLogP of 3.47, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-cyclopentyl-2-[[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]-2-phenylacetic acid is sourced from PubChem (CID 173039845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).