(3S,4S)-4-amino-3-hydroxy-6-methyl-N-(2-methylbutyl)heptanamide

C13H28N2O2 — CID 18610396

IUPAC(3S,4S)-4-amino-3-hydroxy-6-methyl-N-(2-methylbutyl)heptanamide
SMILESCCC(C)CNC(=O)C[C@H](O)[C@@H](N)CC(C)C
InChIInChI=1S/C13H28N2O2/c1-5-10(4)8-15-13(17)7-12(16)11(14)6-9(2)3/h9-12,16H,5-8,14H2,1-4H3,(H,15,17)/t10?,11-,12-/m0/s1
InChIKeyGHYFICKPJUPBNI-RAMGSTBQSA-N
MW244.38 g/mol
LogP1.27
Rot. Bonds8

About (3S,4S)-4-amino-3-hydroxy-6-methyl-N-(2-methylbutyl)heptanamide

(3S,4S)-4-amino-3-hydroxy-6-methyl-N-(2-methylbutyl)heptanamide (PubChem CID 18610396) has the molecular formula C13H28N2O2 and a molecular weight of 244.38 g/mol. Its IUPAC name is (3S,4S)-4-amino-3-hydroxy-6-methyl-N-(2-methylbutyl)heptanamide.

Molecular Properties

Compound Name(3S,4S)-4-amino-3-hydroxy-6-methyl-N-(2-methylbutyl)heptanamide
PubChem CID18610396
Molecular FormulaC13H28N2O2
Molecular Weight244.38 g/mol
Exact Mass244.22
IUPAC Name(3S,4S)-4-amino-3-hydroxy-6-methyl-N-(2-methylbutyl)heptanamide
SMILESCCC(C)CNC(=O)C[C@H](O)[C@@H](N)CC(C)C
InChIInChI=1S/C13H28N2O2/c1-5-10(4)8-15-13(17)7-12(16)11(14)6-9(2)3/h9-12,16H,5-8,14H2,1-4H3,(H,15,17)/t10?,11-,12-/m0/s1
InChIKeyGHYFICKPJUPBNI-RAMGSTBQSA-N
XLogP1.27
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.38
LogP ≤ 51.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(3S,4S)-3-hydroxy-6-methyl-N-[(2S)-1-(3-methylbutylamino)-1-oxopropan-2-yl]-4-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]butanoyl]amino]heptanamide
CID 44378925
(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,4S)-3-hydroxy-6-methyl-N-[(2S)-1-(3-methylbutylamino)-1-oxopropan-2-yl]-4-[[(2S)-3-methyl-2-(2-methylbutanoylamino)butanoyl]amino]heptanamide
CID 44379004
Ac-Val-Val-Sta-NH2
CID 57411984
3-Hydroxy-6-methyl-4-[3-methyl-2-(3-methyl-butyrylamino)-butyrylamino]-heptanoic acid [1-(3-methyl-butylcarbamoyl)-ethyl]-amide
CID 44278232
(4R)-3-hydroxy-6-methyl-4-[[(2R)-3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]-N-[2-(4-methylpentanoylamino)-2-oxoethyl]heptanamide
CID 44324829
(4R)-3-hydroxy-6-methyl-4-[methyl-[(2R)-3-methyl-2-[[(2S)-3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]butanoyl]amino]-N-[(2S)-1-(4-methylpentanoylamino)-1-oxopropan-2-yl]heptanamide
CID 44324957
(4S)-3-hydroxy-6-methyl-4-[[(2S)-3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]-N-[(2R)-1-(4-methylpentanoylamino)-1-oxopropan-2-yl]heptanamide
CID 44325006
(3S)-3-hydroxy-6-methyl-4-(3-methylbutanoylamino)-N-[(2R)-1-(3-methylbutylamino)-1-oxopropan-2-yl]heptanamide
CID 44340295
(3S)-3-hydroxy-6-methyl-N-[(2S)-1-(3-methylbutylamino)-1-oxopropan-2-yl]-4-[[(2R)-3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]heptanamide
CID 44340366
(3S)-3-hydroxy-6-methyl-N-[2-(3-methylbutylamino)-2-oxoethyl]-4-[[3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]heptanamide
CID 44349533
(3S)-3-hydroxy-6-methyl-N-[1-(3-methylbutylamino)-1-oxopropan-2-yl]-4-[[3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]heptanamide
CID 44349763

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-amino-3-hydroxy-6-methyl-N-(2-methylbutyl)heptanamide?
The IUPAC name of (3S,4S)-4-amino-3-hydroxy-6-methyl-N-(2-methylbutyl)heptanamide (CID 18610396) is (3S,4S)-4-amino-3-hydroxy-6-methyl-N-(2-methylbutyl)heptanamide.
What is the SMILES notation for (3S,4S)-4-amino-3-hydroxy-6-methyl-N-(2-methylbutyl)heptanamide?
The canonical SMILES for (3S,4S)-4-amino-3-hydroxy-6-methyl-N-(2-methylbutyl)heptanamide is CCC(C)CNC(=O)C[C@H](O)[C@@H](N)CC(C)C.
What is the InChIKey of (3S,4S)-4-amino-3-hydroxy-6-methyl-N-(2-methylbutyl)heptanamide?
The InChIKey is GHYFICKPJUPBNI-RAMGSTBQSA-N. The full InChI is InChI=1S/C13H28N2O2/c1-5-10(4)8-15-13(17)7-12(16)11(14)6-9(2)3/h9-12,16H,5-8,14H2,1-4H3,(H,15,17)/t10?,11-,12-/m0/s1.
What are the key properties of (3S,4S)-4-amino-3-hydroxy-6-methyl-N-(2-methylbutyl)heptanamide?
(3S,4S)-4-amino-3-hydroxy-6-methyl-N-(2-methylbutyl)heptanamide has a molecular weight of 244.38 g/mol, XLogP of 1.27, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-amino-3-hydroxy-6-methyl-N-(2-methylbutyl)heptanamide is sourced from PubChem (CID 18610396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).