5-methyl-3-[[(1S)-1-(2-methylpropanoyloxy)ethoxy]carbonylamino]octanoic acid

C16H29NO6 — CID 87295700

IUPAC5-methyl-3-[[(1S)-1-(2-methylpropanoyloxy)ethoxy]carbonylamino]octanoic acid
SMILESCCCC(C)CC(CC(=O)O)NC(=O)O[C@@H](C)OC(=O)C(C)C
InChIInChI=1S/C16H29NO6/c1-6-7-11(4)8-13(9-14(18)19)17-16(21)23-12(5)22-15(20)10(2)3/h10-13H,6-9H2,1-5H3,(H,17,21)(H,18,19)/t11?,12-,13?/m0/s1
InChIKeyGQJRNTLYXHOSRD-CPCZMJQVSA-N
MW331.41 g/mol
LogP2.93
Rot. Bonds10

About 5-methyl-3-[[(1S)-1-(2-methylpropanoyloxy)ethoxy]carbonylamino]octanoic acid

5-methyl-3-[[(1S)-1-(2-methylpropanoyloxy)ethoxy]carbonylamino]octanoic acid (PubChem CID 87295700) has the molecular formula C16H29NO6 and a molecular weight of 331.41 g/mol. Its IUPAC name is 5-methyl-3-[[(1S)-1-(2-methylpropanoyloxy)ethoxy]carbonylamino]octanoic acid.

Molecular Properties

Compound Name5-methyl-3-[[(1S)-1-(2-methylpropanoyloxy)ethoxy]carbonylamino]octanoic acid
PubChem CID87295700
Molecular FormulaC16H29NO6
Molecular Weight331.41 g/mol
Exact Mass331.20
IUPAC Name5-methyl-3-[[(1S)-1-(2-methylpropanoyloxy)ethoxy]carbonylamino]octanoic acid
SMILESCCCC(C)CC(CC(=O)O)NC(=O)O[C@@H](C)OC(=O)C(C)C
InChIInChI=1S/C16H29NO6/c1-6-7-11(4)8-13(9-14(18)19)17-16(21)23-12(5)22-15(20)10(2)3/h10-13H,6-9H2,1-5H3,(H,17,21)(H,18,19)/t11?,12-,13?/m0/s1
InChIKeyGQJRNTLYXHOSRD-CPCZMJQVSA-N
XLogP2.93
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.41
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 5-methyl-3-[[(1S)-1-(2-methylpropanoyloxy)ethoxy]carbonylamino]octanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S,5R)-5-methyl-3-[[(1R)-1-propanoyloxyethoxy]carbonylamino]octanoic acid
CID 87295577
(3S,5R)-5-methyl-3-[[[(1R)-1-(2-methylpropanoyloxy)ethoxy]carbonylamino]methyl]octanoic acid
CID 53234672
(3S,5R)-3-[[(1R)-1-acetyloxyethoxy]carbonylamino]-5-methylheptanoic acid
CID 87296210
(3S,5R)-5-methyl-3-[[[(1R)-1-propanoyloxyethoxy]carbonylamino]methyl]octanoic acid
CID 53234670
(3S,5R)-3,5-dimethyloctanoic acid
CID 175942531
(3S,5S)-3-(aminomethyl)-5-methyloctanoic acid
CID 57024808
(3S)-3-[(2-aminoacetyl)amino]-5-methylnonanoic acid
CID 87609363
(3S)-3-(aminomethyl)-5-methylhexanoic acid;(3S)-5-methyl-3-[[1-(2-methylpropanoyloxy)ethoxycarbonylamino]methyl]hexanoic acid
CID 160656686
(3S,5R)-3-amino-5-methyloctanoic acid;hydrochloride
CID 11701275
(3S,5R)-5-methyl-3-[[(1R)-2-methyl-1-propanoyloxypropoxy]carbonylamino]heptanoic acid
CID 87295166
(3S,5R)-3,5-dimethyl-3-[[(1R)-1-(2-methylpropanoyloxy)ethoxy]carbonylamino]heptanoic acid
CID 87295073
2-methoxycarbonyl-4-methylheptanoic acid
CID 103973369

Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-[[(1S)-1-(2-methylpropanoyloxy)ethoxy]carbonylamino]octanoic acid?
The IUPAC name of 5-methyl-3-[[(1S)-1-(2-methylpropanoyloxy)ethoxy]carbonylamino]octanoic acid (CID 87295700) is 5-methyl-3-[[(1S)-1-(2-methylpropanoyloxy)ethoxy]carbonylamino]octanoic acid.
What is the SMILES notation for 5-methyl-3-[[(1S)-1-(2-methylpropanoyloxy)ethoxy]carbonylamino]octanoic acid?
The canonical SMILES for 5-methyl-3-[[(1S)-1-(2-methylpropanoyloxy)ethoxy]carbonylamino]octanoic acid is CCCC(C)CC(CC(=O)O)NC(=O)O[C@@H](C)OC(=O)C(C)C.
What is the InChIKey of 5-methyl-3-[[(1S)-1-(2-methylpropanoyloxy)ethoxy]carbonylamino]octanoic acid?
The InChIKey is GQJRNTLYXHOSRD-CPCZMJQVSA-N. The full InChI is InChI=1S/C16H29NO6/c1-6-7-11(4)8-13(9-14(18)19)17-16(21)23-12(5)22-15(20)10(2)3/h10-13H,6-9H2,1-5H3,(H,17,21)(H,18,19)/t11?,12-,13?/m0/s1.
What are the key properties of 5-methyl-3-[[(1S)-1-(2-methylpropanoyloxy)ethoxy]carbonylamino]octanoic acid?
5-methyl-3-[[(1S)-1-(2-methylpropanoyloxy)ethoxy]carbonylamino]octanoic acid has a molecular weight of 331.41 g/mol, XLogP of 2.93, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-[[(1S)-1-(2-methylpropanoyloxy)ethoxy]carbonylamino]octanoic acid is sourced from PubChem (CID 87295700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).