(2R,3R,4S)-3-hydroxy-2,4,6-trimethyl-N-[(2R)-3-oxobutan-2-yl]heptanamide

C14H27NO3 — CID 134857754

IUPAC(2R,3R,4S)-3-hydroxy-2,4,6-trimethyl-N-[(2R)-3-oxobutan-2-yl]heptanamide
SMILESCC(=O)[C@@H](C)NC(=O)[C@H](C)[C@H](O)[C@@H](C)CC(C)C
InChIInChI=1S/C14H27NO3/c1-8(2)7-9(3)13(17)10(4)14(18)15-11(5)12(6)16/h8-11,13,17H,7H2,1-6H3,(H,15,18)/t9-,10+,11+,13+/m0/s1
InChIKeyJJOJJHCHZLOJRE-SBFPOUOMSA-N
MW257.37 g/mol
LogP1.76
Rot. Bonds7

About (2R,3R,4S)-3-hydroxy-2,4,6-trimethyl-N-[(2R)-3-oxobutan-2-yl]heptanamide

(2R,3R,4S)-3-hydroxy-2,4,6-trimethyl-N-[(2R)-3-oxobutan-2-yl]heptanamide (PubChem CID 134857754) has the molecular formula C14H27NO3 and a molecular weight of 257.37 g/mol. Its IUPAC name is (2R,3R,4S)-3-hydroxy-2,4,6-trimethyl-N-[(2R)-3-oxobutan-2-yl]heptanamide.

Molecular Properties

Compound Name(2R,3R,4S)-3-hydroxy-2,4,6-trimethyl-N-[(2R)-3-oxobutan-2-yl]heptanamide
PubChem CID134857754
Molecular FormulaC14H27NO3
Molecular Weight257.37 g/mol
Exact Mass257.20
IUPAC Name(2R,3R,4S)-3-hydroxy-2,4,6-trimethyl-N-[(2R)-3-oxobutan-2-yl]heptanamide
SMILESCC(=O)[C@@H](C)NC(=O)[C@H](C)[C@H](O)[C@@H](C)CC(C)C
InChIInChI=1S/C14H27NO3/c1-8(2)7-9(3)13(17)10(4)14(18)15-11(5)12(6)16/h8-11,13,17H,7H2,1-6H3,(H,15,18)/t9-,10+,11+,13+/m0/s1
InChIKeyJJOJJHCHZLOJRE-SBFPOUOMSA-N
XLogP1.76
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.37
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3S,4S)-4-[[(2S)-2-(2-ethylbutanoylamino)-3-methylbutanoyl]amino]-3-hydroxy-6-methyl-N-[(2S)-1-(3-methylbutylamino)-1-oxopropan-2-yl]heptanamide
CID 44378990
(3S)-3-hydroxy-6-methyl-4-(3-methylbutanoylamino)-N-[(2R)-1-(3-methylbutylamino)-1-oxopropan-2-yl]heptanamide
CID 44340295
3-hydroxy-6-methyl-4-[[3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]-N-propan-2-ylheptanamide
CID 44382866
3-Hydroxy-6-methyl-4-[3-methyl-2-(3-methyl-butyrylamino)-butyrylamino]-heptanoic acid amide
CID 44340320
L-Alaninamide, N-acetyl-L-alanyl-N-(4-((1-(aminocarbonyl)-2-methylbutyl)amino)-2-hydroxy-1-(2-methylpropyl)-4-oxobutyl)-, (1S-(1R*,2R*,4(1R*,2R*)))-
CID 5479216
(3S)-4-acetyl-3-hydroxy-6-methyl-N-[(2R)-1-(3-methylbutylamino)-1-oxopropan-2-yl]heptanamide
CID 44340280
4-Amino-3-hydroxy-6-methyl-heptanoic acid {2-methyl-1-[2-methyl-1-(3-methyl-butylcarbamoyl)-propylcarbamoyl]-propyl}-amide
CID 90663255
(2S)-2-[[(3S,4S)-3-hydroxy-6-methyl-4-(3-methylbutanoylamino)heptanoyl]amino]propanoic acid
CID 155558999
(3S,4R)-3-hydroxy-6-methyl-4-[[(2R)-3-methyl-2-[[(2R)-3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]butanoyl]amino]-N-[(2R)-1-[[(3R)-5-methyl-2-oxohexan-3-yl]amino]-1-oxopropan-2-yl]heptanamide
CID 139589194
N-(3-ethyl-2-hydroxypentyl)-2-(1-hydroxycyclopentyl)acetamide
CID 71969008
2,2-difluoro-3-hydroxy-6-methyl-N-[1-(3-methylbutylamino)-1-oxopropan-2-yl]heptanamide
CID 57438444
(3R,4S)-4-amino-N-[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]-2,2-difluoro-3-hydroxy-6-methylheptanamide
CID 58672655

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S)-3-hydroxy-2,4,6-trimethyl-N-[(2R)-3-oxobutan-2-yl]heptanamide?
The IUPAC name of (2R,3R,4S)-3-hydroxy-2,4,6-trimethyl-N-[(2R)-3-oxobutan-2-yl]heptanamide (CID 134857754) is (2R,3R,4S)-3-hydroxy-2,4,6-trimethyl-N-[(2R)-3-oxobutan-2-yl]heptanamide.
What is the SMILES notation for (2R,3R,4S)-3-hydroxy-2,4,6-trimethyl-N-[(2R)-3-oxobutan-2-yl]heptanamide?
The canonical SMILES for (2R,3R,4S)-3-hydroxy-2,4,6-trimethyl-N-[(2R)-3-oxobutan-2-yl]heptanamide is CC(=O)[C@@H](C)NC(=O)[C@H](C)[C@H](O)[C@@H](C)CC(C)C.
What is the InChIKey of (2R,3R,4S)-3-hydroxy-2,4,6-trimethyl-N-[(2R)-3-oxobutan-2-yl]heptanamide?
The InChIKey is JJOJJHCHZLOJRE-SBFPOUOMSA-N. The full InChI is InChI=1S/C14H27NO3/c1-8(2)7-9(3)13(17)10(4)14(18)15-11(5)12(6)16/h8-11,13,17H,7H2,1-6H3,(H,15,18)/t9-,10+,11+,13+/m0/s1.
What are the key properties of (2R,3R,4S)-3-hydroxy-2,4,6-trimethyl-N-[(2R)-3-oxobutan-2-yl]heptanamide?
(2R,3R,4S)-3-hydroxy-2,4,6-trimethyl-N-[(2R)-3-oxobutan-2-yl]heptanamide has a molecular weight of 257.37 g/mol, XLogP of 1.76, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S)-3-hydroxy-2,4,6-trimethyl-N-[(2R)-3-oxobutan-2-yl]heptanamide is sourced from PubChem (CID 134857754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).