(2S)-2-amino-N-[[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-hydroxypropanamide

C22H34N4O3 — CID 170355360

IUPAC(2S)-2-amino-N-[[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-hydroxypropanamide
SMILESCCCCCCCCCCc1ccc(-c2noc(CNC(=O)[C@@H](N)CO)n2)cc1
InChIInChI=1S/C22H34N4O3/c1-2-3-4-5-6-7-8-9-10-17-11-13-18(14-12-17)21-25-20(29-26-21)15-24-22(28)19(23)16-27/h11-14,19,27H,2-10,15-16,23H2,1H3,(H,24,28)/t19-/m0/s1
InChIKeyYDVKUXUKZHLGAP-IBGZPJMESA-N
MW402.54 g/mol
LogP3.36
Rot. Bonds14

About (2S)-2-amino-N-[[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-hydroxypropanamide

(2S)-2-amino-N-[[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-hydroxypropanamide (PubChem CID 170355360) has the molecular formula C22H34N4O3 and a molecular weight of 402.54 g/mol. Its IUPAC name is (2S)-2-amino-N-[[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-hydroxypropanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-hydroxypropanamide
PubChem CID170355360
Molecular FormulaC22H34N4O3
Molecular Weight402.54 g/mol
Exact Mass402.26
IUPAC Name(2S)-2-amino-N-[[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-hydroxypropanamide
SMILESCCCCCCCCCCc1ccc(-c2noc(CNC(=O)[C@@H](N)CO)n2)cc1
InChIInChI=1S/C22H34N4O3/c1-2-3-4-5-6-7-8-9-10-17-11-13-18(14-12-17)21-25-20(29-26-21)15-24-22(28)19(23)16-27/h11-14,19,27H,2-10,15-16,23H2,1H3,(H,24,28)/t19-/m0/s1
InChIKeyYDVKUXUKZHLGAP-IBGZPJMESA-N
XLogP3.36
TPSA114.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.54
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-amino-6-[[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]methylamino]-6-oxohexanoic acid
CID 170355190
(2S)-2-amino-N-[[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-methylbutanamide;hydrochloride
CID 170355390
2-amino-N-[[4-(5-heptyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]-4-hydroxybutanamide
CID 66988783
[(2S)-1-[[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]methylamino]-4-methyl-1-oxopentan-2-yl]carbamic acid
CID 170355423
(2S,3S)-N-[[3-(4-heptylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-hydroxypyrrolidine-2-carboxamide
CID 45256740
N-[[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-piperazin-1-ylacetamide;hydrochloride
CID 170355306
tert-butyl N-[4-[[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]methylamino]-4-oxobutyl]carbamate
CID 170422176
N-[[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]methyl]azepane-2-carboxamide;hydrochloride
CID 170355364
(3R)-N-[[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide;hydrochloride
CID 170355224
(2S,4R)-2-[[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid
CID 170355370
2-amino-N-[[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl]acetamide;hydrochloride
CID 120833829
2-amino-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]propanamide
CID 83624712

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-hydroxypropanamide?
The IUPAC name of (2S)-2-amino-N-[[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-hydroxypropanamide (CID 170355360) is (2S)-2-amino-N-[[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-hydroxypropanamide.
What is the SMILES notation for (2S)-2-amino-N-[[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-hydroxypropanamide?
The canonical SMILES for (2S)-2-amino-N-[[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-hydroxypropanamide is CCCCCCCCCCc1ccc(-c2noc(CNC(=O)[C@@H](N)CO)n2)cc1.
What is the InChIKey of (2S)-2-amino-N-[[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-hydroxypropanamide?
The InChIKey is YDVKUXUKZHLGAP-IBGZPJMESA-N. The full InChI is InChI=1S/C22H34N4O3/c1-2-3-4-5-6-7-8-9-10-17-11-13-18(14-12-17)21-25-20(29-26-21)15-24-22(28)19(23)16-27/h11-14,19,27H,2-10,15-16,23H2,1H3,(H,24,28)/t19-/m0/s1.
What are the key properties of (2S)-2-amino-N-[[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-hydroxypropanamide?
(2S)-2-amino-N-[[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-hydroxypropanamide has a molecular weight of 402.54 g/mol, XLogP of 3.36, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-hydroxypropanamide is sourced from PubChem (CID 170355360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).