(2R)-N'-hydroxy-N-[2-(4-hydroxyphenyl)ethyl]-2-(octanoylamino)butanediamide

C20H31N3O5 — CID 162387272

IUPAC(2R)-N'-hydroxy-N-[2-(4-hydroxyphenyl)ethyl]-2-(octanoylamino)butanediamide
SMILESCCCCCCCC(=O)N[C@H](CC(=O)NO)C(=O)NCCc1ccc(O)cc1
InChIInChI=1S/C20H31N3O5/c1-2-3-4-5-6-7-18(25)22-17(14-19(26)23-28)20(27)21-13-12-15-8-10-16(24)11-9-15/h8-11,17,24,28H,2-7,12-14H2,1H3,(H,21,27)(H,22,25)(H,23,26)/t17-/m1/s1
InChIKeyIUVQSOMFGBFSLW-QGZVFWFLSA-N
MW393.48 g/mol
LogP1.79
Rot. Bonds13

About (2R)-N'-hydroxy-N-[2-(4-hydroxyphenyl)ethyl]-2-(octanoylamino)butanediamide

(2R)-N'-hydroxy-N-[2-(4-hydroxyphenyl)ethyl]-2-(octanoylamino)butanediamide (PubChem CID 162387272) has the molecular formula C20H31N3O5 and a molecular weight of 393.48 g/mol. Its IUPAC name is (2R)-N'-hydroxy-N-[2-(4-hydroxyphenyl)ethyl]-2-(octanoylamino)butanediamide.

Molecular Properties

Compound Name(2R)-N'-hydroxy-N-[2-(4-hydroxyphenyl)ethyl]-2-(octanoylamino)butanediamide
PubChem CID162387272
Molecular FormulaC20H31N3O5
Molecular Weight393.48 g/mol
Exact Mass393.23
IUPAC Name(2R)-N'-hydroxy-N-[2-(4-hydroxyphenyl)ethyl]-2-(octanoylamino)butanediamide
SMILESCCCCCCCC(=O)N[C@H](CC(=O)NO)C(=O)NCCc1ccc(O)cc1
InChIInChI=1S/C20H31N3O5/c1-2-3-4-5-6-7-18(25)22-17(14-19(26)23-28)20(27)21-13-12-15-8-10-16(24)11-9-15/h8-11,17,24,28H,2-7,12-14H2,1H3,(H,21,27)(H,22,25)(H,23,26)/t17-/m1/s1
InChIKeyIUVQSOMFGBFSLW-QGZVFWFLSA-N
XLogP1.79
TPSA127.76 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.48
LogP ≤ 51.79
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(4-hydroxyphenyl)ethyl]hexanamide
CID 21446637
(2S)-2-(octanoylamino)-N-(2-phenylethyl)butanediamide
CID 162387333
N-[4-[2-(4-hydroxyphenyl)ethylamino]-4-oxobutyl]docosanamide
CID 59789165
(2R)-N-[2-(4-methoxyphenyl)ethyl]-2-(octanoylamino)butanediamide
CID 162387401
N-[1-oxo-3-phenyl-1-(2-phenylethylamino)propan-2-yl]heptanamide
CID 42701600
N-[(2S)-3-(4-hydroxyphenyl)-1-oxo-1-(pentylamino)propan-2-yl]butanamide
CID 59878928
2-(hexanoylamino)-4-methyl-N-(2-phenylethyl)pentanamide
CID 70967784
(2R)-3-(4-hydroxyphenyl)-2-(icosanoylamino)propanoic acid
CID 6709905
(2R)-2-(octanoylamino)-N-(2-pyridin-3-ylethyl)butanediamide
CID 162387502
methyl 2-(dodecanoylamino)-3-(4-hydroxyphenyl)propanoate
CID 4502358
N'-[2-(4-hydroxyphenyl)ethyl]-N-octadecyloxamide
CID 18983792
1-[2-(4-hydroxyphenyl)ethyl]-3-octadecylurea
CID 18183924

Frequently Asked Questions

What is the IUPAC name of (2R)-N'-hydroxy-N-[2-(4-hydroxyphenyl)ethyl]-2-(octanoylamino)butanediamide?
The IUPAC name of (2R)-N'-hydroxy-N-[2-(4-hydroxyphenyl)ethyl]-2-(octanoylamino)butanediamide (CID 162387272) is (2R)-N'-hydroxy-N-[2-(4-hydroxyphenyl)ethyl]-2-(octanoylamino)butanediamide.
What is the SMILES notation for (2R)-N'-hydroxy-N-[2-(4-hydroxyphenyl)ethyl]-2-(octanoylamino)butanediamide?
The canonical SMILES for (2R)-N'-hydroxy-N-[2-(4-hydroxyphenyl)ethyl]-2-(octanoylamino)butanediamide is CCCCCCCC(=O)N[C@H](CC(=O)NO)C(=O)NCCc1ccc(O)cc1.
What is the InChIKey of (2R)-N'-hydroxy-N-[2-(4-hydroxyphenyl)ethyl]-2-(octanoylamino)butanediamide?
The InChIKey is IUVQSOMFGBFSLW-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H31N3O5/c1-2-3-4-5-6-7-18(25)22-17(14-19(26)23-28)20(27)21-13-12-15-8-10-16(24)11-9-15/h8-11,17,24,28H,2-7,12-14H2,1H3,(H,21,27)(H,22,25)(H,23,26)/t17-/m1/s1.
What are the key properties of (2R)-N'-hydroxy-N-[2-(4-hydroxyphenyl)ethyl]-2-(octanoylamino)butanediamide?
(2R)-N'-hydroxy-N-[2-(4-hydroxyphenyl)ethyl]-2-(octanoylamino)butanediamide has a molecular weight of 393.48 g/mol, XLogP of 1.79, 13 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N'-hydroxy-N-[2-(4-hydroxyphenyl)ethyl]-2-(octanoylamino)butanediamide is sourced from PubChem (CID 162387272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).