(3R)-3-(decanoylamino)-5-methylhexanoic acid

C17H33NO3 — CID 10380017

IUPAC(3R)-3-(decanoylamino)-5-methylhexanoic acid
SMILESCCCCCCCCCC(=O)N[C@@H](CC(=O)O)CC(C)C
InChIInChI=1S/C17H33NO3/c1-4-5-6-7-8-9-10-11-16(19)18-15(12-14(2)3)13-17(20)21/h14-15H,4-13H2,1-3H3,(H,18,19)(H,20,21)/t15-/m1/s1
InChIKeyNGAJSICLJNHIMO-OAHLLOKOSA-N
MW299.46 g/mol
LogP4.13
Rot. Bonds13

About (3R)-3-(decanoylamino)-5-methylhexanoic acid

(3R)-3-(decanoylamino)-5-methylhexanoic acid (PubChem CID 10380017) has the molecular formula C17H33NO3 and a molecular weight of 299.46 g/mol. Its IUPAC name is (3R)-3-(decanoylamino)-5-methylhexanoic acid.

Molecular Properties

Compound Name(3R)-3-(decanoylamino)-5-methylhexanoic acid
PubChem CID10380017
Molecular FormulaC17H33NO3
Molecular Weight299.46 g/mol
Exact Mass299.25
IUPAC Name(3R)-3-(decanoylamino)-5-methylhexanoic acid
SMILESCCCCCCCCCC(=O)N[C@@H](CC(=O)O)CC(C)C
InChIInChI=1S/C17H33NO3/c1-4-5-6-7-8-9-10-11-16(19)18-15(12-14(2)3)13-17(20)21/h14-15H,4-13H2,1-3H3,(H,18,19)(H,20,21)/t15-/m1/s1
InChIKeyNGAJSICLJNHIMO-OAHLLOKOSA-N
XLogP4.13
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.46
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

adamantan-1-amine;(3R)-3-(hexadec-9-enoylamino)-5-methylhexanoic acid
CID 67920839
3-(heptanoylamino)butanoic acid
CID 43360958
(2S)-4-methyl-2-(octanoylamino)pentanoic acid
CID 15021466
(2S)-4-methyl-2-(tetracosanoylamino)pentanoic acid
CID 171116901
(2S)-4-methyl-2-(pentadecanoylamino)pentanoic acid
CID 54331833
N-pentan-3-yldocosanamide
CID 123339332
5-methyl-3-[(octanoylamino)methyl]hexanoic acid
CID 65492458
[(2R)-2-(hexadecanoylamino)-4-methylpentyl] dihydrogen phosphate
CID 15667289
11-[[2-(dodecanoylamino)-4-methylpentanoyl]amino]undecanoic acid
CID 72758700
N-[(2S)-1-(butylamino)-4-methyl-1-oxopentan-2-yl]dodecanamide
CID 101082096
N-[(2S)-1-hydroxy-4-methylpentan-2-yl]octadeca-9,12-dienamide
CID 123156271
N-(1,3-dihydroxypropan-2-yl)tridecanamide
CID 87498301

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(decanoylamino)-5-methylhexanoic acid?
The IUPAC name of (3R)-3-(decanoylamino)-5-methylhexanoic acid (CID 10380017) is (3R)-3-(decanoylamino)-5-methylhexanoic acid.
What is the SMILES notation for (3R)-3-(decanoylamino)-5-methylhexanoic acid?
The canonical SMILES for (3R)-3-(decanoylamino)-5-methylhexanoic acid is CCCCCCCCCC(=O)N[C@@H](CC(=O)O)CC(C)C.
What is the InChIKey of (3R)-3-(decanoylamino)-5-methylhexanoic acid?
The InChIKey is NGAJSICLJNHIMO-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H33NO3/c1-4-5-6-7-8-9-10-11-16(19)18-15(12-14(2)3)13-17(20)21/h14-15H,4-13H2,1-3H3,(H,18,19)(H,20,21)/t15-/m1/s1.
What are the key properties of (3R)-3-(decanoylamino)-5-methylhexanoic acid?
(3R)-3-(decanoylamino)-5-methylhexanoic acid has a molecular weight of 299.46 g/mol, XLogP of 4.13, 13 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(decanoylamino)-5-methylhexanoic acid is sourced from PubChem (CID 10380017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).