(3S,5R)-5-methyl-3-[[(1R)-1-propanoyloxyethoxy]carbonylamino]octanoic acid

C15H27NO6 — CID 87295577

IUPAC(3S,5R)-5-methyl-3-[[(1R)-1-propanoyloxyethoxy]carbonylamino]octanoic acid
SMILESCCC[C@@H](C)C[C@@H](CC(=O)O)NC(=O)O[C@H](C)OC(=O)CC
InChIInChI=1S/C15H27NO6/c1-5-7-10(3)8-12(9-13(17)18)16-15(20)22-11(4)21-14(19)6-2/h10-12H,5-9H2,1-4H3,(H,16,20)(H,17,18)/t10-,11-,12+/m1/s1
InChIKeyTZLGYRXRMREATK-UTUOFQBUSA-N
MW317.38 g/mol
LogP2.68
Rot. Bonds10

About (3S,5R)-5-methyl-3-[[(1R)-1-propanoyloxyethoxy]carbonylamino]octanoic acid

(3S,5R)-5-methyl-3-[[(1R)-1-propanoyloxyethoxy]carbonylamino]octanoic acid (PubChem CID 87295577) has the molecular formula C15H27NO6 and a molecular weight of 317.38 g/mol. Its IUPAC name is (3S,5R)-5-methyl-3-[[(1R)-1-propanoyloxyethoxy]carbonylamino]octanoic acid.

Molecular Properties

Compound Name(3S,5R)-5-methyl-3-[[(1R)-1-propanoyloxyethoxy]carbonylamino]octanoic acid
PubChem CID87295577
Molecular FormulaC15H27NO6
Molecular Weight317.38 g/mol
Exact Mass317.18
IUPAC Name(3S,5R)-5-methyl-3-[[(1R)-1-propanoyloxyethoxy]carbonylamino]octanoic acid
SMILESCCC[C@@H](C)C[C@@H](CC(=O)O)NC(=O)O[C@H](C)OC(=O)CC
InChIInChI=1S/C15H27NO6/c1-5-7-10(3)8-12(9-13(17)18)16-15(20)22-11(4)21-14(19)6-2/h10-12H,5-9H2,1-4H3,(H,16,20)(H,17,18)/t10-,11-,12+/m1/s1
InChIKeyTZLGYRXRMREATK-UTUOFQBUSA-N
XLogP2.68
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.38
LogP ≤ 52.68
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 (3S,5R)-5-methyl-3-[[(1R)-1-propanoyloxyethoxy]carbonylamino]octanoic acid with MolForge

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Related Compounds

5-methyl-3-[[(1S)-1-(2-methylpropanoyloxy)ethoxy]carbonylamino]octanoic acid
CID 87295700
(3S,5R)-5-methyl-3-[[[(1R)-1-propanoyloxyethoxy]carbonylamino]methyl]octanoic acid
CID 53234670
(3S,5R)-5-methyl-3-[[(1R)-2-methyl-1-propanoyloxypropoxy]carbonylamino]heptanoic acid
CID 87295166
(3S,5R)-3-[[(1R)-1-acetyloxyethoxy]carbonylamino]-5-methylheptanoic acid
CID 87296210
(3S,5R)-5-methyl-3-[[[(1R)-1-(2-methylpropanoyloxy)ethoxy]carbonylamino]methyl]octanoic acid
CID 53234672
(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
3-[2-(1-propanoyloxybutoxycarbonylamino)ethyl]hexanoic acid
CID 143018575
(4S)-6-methyl-4-[3-[[(1S)-1-propanoyloxyethoxy]carbonylamino]propyl]heptanoic acid
CID 87295275
(3S,5R)-3-amino-5-methyloctanoic acid;hydrochloride
CID 11701275
3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 17039381

Frequently Asked Questions

What is the IUPAC name of (3S,5R)-5-methyl-3-[[(1R)-1-propanoyloxyethoxy]carbonylamino]octanoic acid?
The IUPAC name of (3S,5R)-5-methyl-3-[[(1R)-1-propanoyloxyethoxy]carbonylamino]octanoic acid (CID 87295577) is (3S,5R)-5-methyl-3-[[(1R)-1-propanoyloxyethoxy]carbonylamino]octanoic acid.
What is the SMILES notation for (3S,5R)-5-methyl-3-[[(1R)-1-propanoyloxyethoxy]carbonylamino]octanoic acid?
The canonical SMILES for (3S,5R)-5-methyl-3-[[(1R)-1-propanoyloxyethoxy]carbonylamino]octanoic acid is CCC[C@@H](C)C[C@@H](CC(=O)O)NC(=O)O[C@H](C)OC(=O)CC.
What is the InChIKey of (3S,5R)-5-methyl-3-[[(1R)-1-propanoyloxyethoxy]carbonylamino]octanoic acid?
The InChIKey is TZLGYRXRMREATK-UTUOFQBUSA-N. The full InChI is InChI=1S/C15H27NO6/c1-5-7-10(3)8-12(9-13(17)18)16-15(20)22-11(4)21-14(19)6-2/h10-12H,5-9H2,1-4H3,(H,16,20)(H,17,18)/t10-,11-,12+/m1/s1.
What are the key properties of (3S,5R)-5-methyl-3-[[(1R)-1-propanoyloxyethoxy]carbonylamino]octanoic acid?
(3S,5R)-5-methyl-3-[[(1R)-1-propanoyloxyethoxy]carbonylamino]octanoic acid has a molecular weight of 317.38 g/mol, XLogP of 2.68, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-5-methyl-3-[[(1R)-1-propanoyloxyethoxy]carbonylamino]octanoic acid is sourced from PubChem (CID 87295577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).