(3S)-N-[(2R)-1-hydroxy-3-methylbutan-2-yl]oxy-3-(2-methoxyphenyl)butanamide

C16H25NO4 — CID 125420173

IUPAC(3S)-N-[(2R)-1-hydroxy-3-methylbutan-2-yl]oxy-3-(2-methoxyphenyl)butanamide
SMILESCOc1ccccc1[C@@H](C)CC(=O)NO[C@@H](CO)C(C)C
InChIInChI=1S/C16H25NO4/c1-11(2)15(10-18)21-17-16(19)9-12(3)13-7-5-6-8-14(13)20-4/h5-8,11-12,15,18H,9-10H2,1-4H3,(H,17,19)/t12-,15-/m0/s1
InChIKeyJIAQZIYPXIEIRT-WFASDCNBSA-N
MW295.38 g/mol
LogP2.25
Rot. Bonds8

About (3S)-N-[(2R)-1-hydroxy-3-methylbutan-2-yl]oxy-3-(2-methoxyphenyl)butanamide

(3S)-N-[(2R)-1-hydroxy-3-methylbutan-2-yl]oxy-3-(2-methoxyphenyl)butanamide (PubChem CID 125420173) has the molecular formula C16H25NO4 and a molecular weight of 295.38 g/mol. Its IUPAC name is (3S)-N-[(2R)-1-hydroxy-3-methylbutan-2-yl]oxy-3-(2-methoxyphenyl)butanamide.

Molecular Properties

Compound Name(3S)-N-[(2R)-1-hydroxy-3-methylbutan-2-yl]oxy-3-(2-methoxyphenyl)butanamide
PubChem CID125420173
Molecular FormulaC16H25NO4
Molecular Weight295.38 g/mol
Exact Mass295.18
IUPAC Name(3S)-N-[(2R)-1-hydroxy-3-methylbutan-2-yl]oxy-3-(2-methoxyphenyl)butanamide
SMILESCOc1ccccc1[C@@H](C)CC(=O)NO[C@@H](CO)C(C)C
InChIInChI=1S/C16H25NO4/c1-11(2)15(10-18)21-17-16(19)9-12(3)13-7-5-6-8-14(13)20-4/h5-8,11-12,15,18H,9-10H2,1-4H3,(H,17,19)/t12-,15-/m0/s1
InChIKeyJIAQZIYPXIEIRT-WFASDCNBSA-N
XLogP2.25
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2-aminoethyl)-3-(2-methoxyphenyl)butanamide
CID 119382744
(2R)-2-[3-(2-methoxyphenyl)butanoylamino]-2-phenylacetic acid
CID 119367831
N-(3-aminobutyl)-3-(2-methoxyphenyl)butanamide;hydrochloride
CID 119495811
(2R,3S)-2-[[(3S)-3-(2-methoxyphenyl)butanoyl]amino]-3-methylpentanoic acid
CID 98851400
propan-2-yl 3-(2-methoxyphenyl)butanoate
CID 10609854
methyl 3-hydroxy-2-(2-methoxyphenyl)propanoate
CID 117244498
N-(2-cyclobutyl-2-hydroxyethyl)-3-(2-methoxyphenyl)butanamide
CID 122152186
N-[2-(4-aminophenyl)ethyl]-3-(2-methoxyphenyl)butanamide;hydrochloride
CID 119547903
(3S)-N-(3-hydroxy-3-methylcyclobutyl)-3-(2-methoxyphenyl)butanamide
CID 126422663
N-[2-(aminomethyl)cyclohexyl]-3-(2-methoxyphenyl)butanamide
CID 119609890
ethane;2-(2-methoxyphenoxy)-3-methylbutan-1-ol
CID 142544309
N-[(3-hydroxycyclohexyl)methyl]-3-(2-methoxyphenyl)butanamide
CID 111460021

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(2R)-1-hydroxy-3-methylbutan-2-yl]oxy-3-(2-methoxyphenyl)butanamide?
The IUPAC name of (3S)-N-[(2R)-1-hydroxy-3-methylbutan-2-yl]oxy-3-(2-methoxyphenyl)butanamide (CID 125420173) is (3S)-N-[(2R)-1-hydroxy-3-methylbutan-2-yl]oxy-3-(2-methoxyphenyl)butanamide.
What is the SMILES notation for (3S)-N-[(2R)-1-hydroxy-3-methylbutan-2-yl]oxy-3-(2-methoxyphenyl)butanamide?
The canonical SMILES for (3S)-N-[(2R)-1-hydroxy-3-methylbutan-2-yl]oxy-3-(2-methoxyphenyl)butanamide is COc1ccccc1[C@@H](C)CC(=O)NO[C@@H](CO)C(C)C.
What is the InChIKey of (3S)-N-[(2R)-1-hydroxy-3-methylbutan-2-yl]oxy-3-(2-methoxyphenyl)butanamide?
The InChIKey is JIAQZIYPXIEIRT-WFASDCNBSA-N. The full InChI is InChI=1S/C16H25NO4/c1-11(2)15(10-18)21-17-16(19)9-12(3)13-7-5-6-8-14(13)20-4/h5-8,11-12,15,18H,9-10H2,1-4H3,(H,17,19)/t12-,15-/m0/s1.
What are the key properties of (3S)-N-[(2R)-1-hydroxy-3-methylbutan-2-yl]oxy-3-(2-methoxyphenyl)butanamide?
(3S)-N-[(2R)-1-hydroxy-3-methylbutan-2-yl]oxy-3-(2-methoxyphenyl)butanamide has a molecular weight of 295.38 g/mol, XLogP of 2.25, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(2R)-1-hydroxy-3-methylbutan-2-yl]oxy-3-(2-methoxyphenyl)butanamide is sourced from PubChem (CID 125420173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).