(2S)-2-acetamido-N-(1-hydroxyhexan-2-yl)-4-methylpentanamide

C14H28N2O3 — CID 18659589

IUPAC(2S)-2-acetamido-N-(1-hydroxyhexan-2-yl)-4-methylpentanamide
SMILESCCCCC(CO)NC(=O)[C@H](CC(C)C)NC(C)=O
InChIInChI=1S/C14H28N2O3/c1-5-6-7-12(9-17)16-14(19)13(8-10(2)3)15-11(4)18/h10,12-13,17H,5-9H2,1-4H3,(H,15,18)(H,16,19)/t12?,13-/m0/s1
InChIKeyHPGDGBCNDKWQCN-ABLWVSNPSA-N
MW272.39 g/mol
LogP1.20
Rot. Bonds9

About (2S)-2-acetamido-N-(1-hydroxyhexan-2-yl)-4-methylpentanamide

(2S)-2-acetamido-N-(1-hydroxyhexan-2-yl)-4-methylpentanamide (PubChem CID 18659589) has the molecular formula C14H28N2O3 and a molecular weight of 272.39 g/mol. Its IUPAC name is (2S)-2-acetamido-N-(1-hydroxyhexan-2-yl)-4-methylpentanamide.

Molecular Properties

Compound Name(2S)-2-acetamido-N-(1-hydroxyhexan-2-yl)-4-methylpentanamide
PubChem CID18659589
Molecular FormulaC14H28N2O3
Molecular Weight272.39 g/mol
Exact Mass272.21
IUPAC Name(2S)-2-acetamido-N-(1-hydroxyhexan-2-yl)-4-methylpentanamide
SMILESCCCCC(CO)NC(=O)[C@H](CC(C)C)NC(C)=O
InChIInChI=1S/C14H28N2O3/c1-5-6-7-12(9-17)16-14(19)13(8-10(2)3)15-11(4)18/h10,12-13,17H,5-9H2,1-4H3,(H,15,18)(H,16,19)/t12?,13-/m0/s1
InChIKeyHPGDGBCNDKWQCN-ABLWVSNPSA-N
XLogP1.20
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 51.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]hexanoic acid
CID 87526152
N-[(2S)-1-[[(2S)-1-hydroxyhexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]octanamide
CID 15021468
butyl 2-[(2-acetamido-4-methylpentanoyl)amino]propanoate
CID 559813
(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]butanoic acid
CID 10831362
(4-chlorophenyl)methyl N-[(2S)-1-[[(2S)-1-hydroxyhexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 54049870
N-(1,3-dihydroxypropan-2-yl)-2-methylhexanamide
CID 154697432
2,4-dimethyl-N-pentadecan-8-ylpentanamide
CID 135127559
(2S)-2-bromo-N-[(2R)-1-hydroxy-4-methylpentan-2-yl]hexanamide
CID 10780106
butyl 2-[(2-acetamido-4-methylpentanoyl)amino]-4-methylsulfanylbutanoate
CID 559811
2-(carbamoylamino)-N-(1-hydroxybutan-2-yl)-4-methylpentanamide
CID 43428008
2-(carbamoylamino)-N-[(2R)-1-hydroxybutan-2-yl]-4-methylpentanamide
CID 113498876
2-[[2-[(2-acetamido-3-hydroxypropanoyl)amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid;acetic acid
CID 171340718

Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-N-(1-hydroxyhexan-2-yl)-4-methylpentanamide?
The IUPAC name of (2S)-2-acetamido-N-(1-hydroxyhexan-2-yl)-4-methylpentanamide (CID 18659589) is (2S)-2-acetamido-N-(1-hydroxyhexan-2-yl)-4-methylpentanamide.
What is the SMILES notation for (2S)-2-acetamido-N-(1-hydroxyhexan-2-yl)-4-methylpentanamide?
The canonical SMILES for (2S)-2-acetamido-N-(1-hydroxyhexan-2-yl)-4-methylpentanamide is CCCCC(CO)NC(=O)[C@H](CC(C)C)NC(C)=O.
What is the InChIKey of (2S)-2-acetamido-N-(1-hydroxyhexan-2-yl)-4-methylpentanamide?
The InChIKey is HPGDGBCNDKWQCN-ABLWVSNPSA-N. The full InChI is InChI=1S/C14H28N2O3/c1-5-6-7-12(9-17)16-14(19)13(8-10(2)3)15-11(4)18/h10,12-13,17H,5-9H2,1-4H3,(H,15,18)(H,16,19)/t12?,13-/m0/s1.
What are the key properties of (2S)-2-acetamido-N-(1-hydroxyhexan-2-yl)-4-methylpentanamide?
(2S)-2-acetamido-N-(1-hydroxyhexan-2-yl)-4-methylpentanamide has a molecular weight of 272.39 g/mol, XLogP of 1.20, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-acetamido-N-(1-hydroxyhexan-2-yl)-4-methylpentanamide is sourced from PubChem (CID 18659589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).