(3S)-3-(acetamidomethyl)-N-(1-hydroxy-4-methoxybutan-2-yl)-5-methylhexanamide

C15H30N2O4 — CID 138044918

IUPAC(3S)-3-(acetamidomethyl)-N-(1-hydroxy-4-methoxybutan-2-yl)-5-methylhexanamide
SMILESCOCCC(CO)NC(=O)C[C@@H](CNC(C)=O)CC(C)C
InChIInChI=1S/C15H30N2O4/c1-11(2)7-13(9-16-12(3)19)8-15(20)17-14(10-18)5-6-21-4/h11,13-14,18H,5-10H2,1-4H3,(H,16,19)(H,17,20)/t13-,14?/m0/s1
InChIKeyBVIGMOGNFOJMAN-LSLKUGRBSA-N
MW302.42 g/mol
LogP0.69
Rot. Bonds11

About (3S)-3-(acetamidomethyl)-N-(1-hydroxy-4-methoxybutan-2-yl)-5-methylhexanamide

(3S)-3-(acetamidomethyl)-N-(1-hydroxy-4-methoxybutan-2-yl)-5-methylhexanamide (PubChem CID 138044918) has the molecular formula C15H30N2O4 and a molecular weight of 302.42 g/mol. Its IUPAC name is (3S)-3-(acetamidomethyl)-N-(1-hydroxy-4-methoxybutan-2-yl)-5-methylhexanamide.

Molecular Properties

Compound Name(3S)-3-(acetamidomethyl)-N-(1-hydroxy-4-methoxybutan-2-yl)-5-methylhexanamide
PubChem CID138044918
Molecular FormulaC15H30N2O4
Molecular Weight302.42 g/mol
Exact Mass302.22
IUPAC Name(3S)-3-(acetamidomethyl)-N-(1-hydroxy-4-methoxybutan-2-yl)-5-methylhexanamide
SMILESCOCCC(CO)NC(=O)C[C@@H](CNC(C)=O)CC(C)C
InChIInChI=1S/C15H30N2O4/c1-11(2)7-13(9-16-12(3)19)8-15(20)17-14(10-18)5-6-21-4/h11,13-14,18H,5-10H2,1-4H3,(H,16,19)(H,17,20)/t13-,14?/m0/s1
InChIKeyBVIGMOGNFOJMAN-LSLKUGRBSA-N
XLogP0.69
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 50.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2S)-1-hydroxy-4-methoxybutan-2-yl]acetamide
CID 157037781
ethane;methyl 3-(acetamidomethyl)-5-methylhexanoate
CID 156715100
N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-3,3-dimethoxypropanamide
CID 10609681
1-methoxy-N,5-dimethylhexan-3-amine
CID 61412453
(3R)-3-hydroxy-N-[(2R)-1-hydroxy-4-methylpentan-2-yl]-5-oxohexanamide
CID 95790111
tert-butyl N-[2-(4-methoxybutan-2-ylamino)-4-methylpentyl]carbamate
CID 103782952
1,3-dimethoxypropane;ethane;N-(2-methylpropyl)acetamide;molecular hydrogen
CID 169251341
N-(1-hydroxy-4-methoxybutan-2-yl)-2-(3-methylphenyl)acetamide
CID 114211535
3-[[(4-amino-3-methoxybutanoyl)amino]methyl]-5-methylhexanoic acid
CID 103156074
3-[(3-ethoxypropanoylamino)methyl]-5-methylhexanoic acid
CID 65494349
N-(1-hydroxy-4-methylpentan-2-yl)-3,4,4-trimethylpentanamide
CID 63834362
3-(acetamidomethyl)-5-methylheptanoic acid
CID 11333384

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(acetamidomethyl)-N-(1-hydroxy-4-methoxybutan-2-yl)-5-methylhexanamide?
The IUPAC name of (3S)-3-(acetamidomethyl)-N-(1-hydroxy-4-methoxybutan-2-yl)-5-methylhexanamide (CID 138044918) is (3S)-3-(acetamidomethyl)-N-(1-hydroxy-4-methoxybutan-2-yl)-5-methylhexanamide.
What is the SMILES notation for (3S)-3-(acetamidomethyl)-N-(1-hydroxy-4-methoxybutan-2-yl)-5-methylhexanamide?
The canonical SMILES for (3S)-3-(acetamidomethyl)-N-(1-hydroxy-4-methoxybutan-2-yl)-5-methylhexanamide is COCCC(CO)NC(=O)C[C@@H](CNC(C)=O)CC(C)C.
What is the InChIKey of (3S)-3-(acetamidomethyl)-N-(1-hydroxy-4-methoxybutan-2-yl)-5-methylhexanamide?
The InChIKey is BVIGMOGNFOJMAN-LSLKUGRBSA-N. The full InChI is InChI=1S/C15H30N2O4/c1-11(2)7-13(9-16-12(3)19)8-15(20)17-14(10-18)5-6-21-4/h11,13-14,18H,5-10H2,1-4H3,(H,16,19)(H,17,20)/t13-,14?/m0/s1.
What are the key properties of (3S)-3-(acetamidomethyl)-N-(1-hydroxy-4-methoxybutan-2-yl)-5-methylhexanamide?
(3S)-3-(acetamidomethyl)-N-(1-hydroxy-4-methoxybutan-2-yl)-5-methylhexanamide has a molecular weight of 302.42 g/mol, XLogP of 0.69, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(acetamidomethyl)-N-(1-hydroxy-4-methoxybutan-2-yl)-5-methylhexanamide is sourced from PubChem (CID 138044918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).