(3S,5R)-3-[[(1R)-1-acetyloxyethoxy]carbonylamino]-5-methylheptanoic acid

C13H23NO6 — CID 87296210

IUPAC(3S,5R)-3-[[(1R)-1-acetyloxyethoxy]carbonylamino]-5-methylheptanoic acid
SMILESCC[C@@H](C)C[C@@H](CC(=O)O)NC(=O)O[C@H](C)OC(C)=O
InChIInChI=1S/C13H23NO6/c1-5-8(2)6-11(7-12(16)17)14-13(18)20-10(4)19-9(3)15/h8,10-11H,5-7H2,1-4H3,(H,14,18)(H,16,17)/t8-,10-,11+/m1/s1
InChIKeyGTULMNHXVPEBMQ-IEBDPFPHSA-N
MW289.33 g/mol
LogP1.90
Rot. Bonds8

About (3S,5R)-3-[[(1R)-1-acetyloxyethoxy]carbonylamino]-5-methylheptanoic acid

(3S,5R)-3-[[(1R)-1-acetyloxyethoxy]carbonylamino]-5-methylheptanoic acid (PubChem CID 87296210) has the molecular formula C13H23NO6 and a molecular weight of 289.33 g/mol. Its IUPAC name is (3S,5R)-3-[[(1R)-1-acetyloxyethoxy]carbonylamino]-5-methylheptanoic acid.

Molecular Properties

Compound Name(3S,5R)-3-[[(1R)-1-acetyloxyethoxy]carbonylamino]-5-methylheptanoic acid
PubChem CID87296210
Molecular FormulaC13H23NO6
Molecular Weight289.33 g/mol
Exact Mass289.15
IUPAC Name(3S,5R)-3-[[(1R)-1-acetyloxyethoxy]carbonylamino]-5-methylheptanoic acid
SMILESCC[C@@H](C)C[C@@H](CC(=O)O)NC(=O)O[C@H](C)OC(C)=O
InChIInChI=1S/C13H23NO6/c1-5-8(2)6-11(7-12(16)17)14-13(18)20-10(4)19-9(3)15/h8,10-11H,5-7H2,1-4H3,(H,14,18)(H,16,17)/t8-,10-,11+/m1/s1
InChIKeyGTULMNHXVPEBMQ-IEBDPFPHSA-N
XLogP1.90
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3S,5R)-5-methyl-3-[[(1R)-2-methyl-1-propanoyloxypropoxy]carbonylamino]heptanoic acid
CID 87295166
5-methyl-3-[[(1S)-1-(2-methylpropanoyloxy)ethoxy]carbonylamino]octanoic acid
CID 87295700
(3S,5R)-5-methyl-3-[[(1R)-1-propanoyloxyethoxy]carbonylamino]octanoic acid
CID 87295577
3-[(2-arsanylacetyl)amino]-5-methylheptanoic acid
CID 173182030
(3R,4R,5R)-3-[[[(1R)-1-acetyloxyethoxy]carbonylamino]methyl]-4,5-dimethylheptanoic acid
CID 53234512
3-(acetamidomethyl)-5-methylheptanoic acid
CID 11333384
(3S,5R)-3-(aminomethyl)-5-methylheptanoic acid;ethyl acetate
CID 160547698
3-acetyloxypentanoic acid
CID 22152680
3-[(1-acetyloxyethoxycarbonylamino)methyl]-5-methylhexanoic acid;3-[[1-(2,2-dimethylpropanoyloxy)butoxycarbonylamino]methyl]-5-methylhexanoic acid
CID 87704608
(3S)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 2761526
(4R)-2-[[[(1R)-1-acetyloxyethoxy]carbonylamino]methyl]-4-ethylheptanoic acid
CID 87295357
2-(dimethylamino)-N-(6-methyl-2-oxooctan-4-yl)pentanamide
CID 143358661

Frequently Asked Questions

What is the IUPAC name of (3S,5R)-3-[[(1R)-1-acetyloxyethoxy]carbonylamino]-5-methylheptanoic acid?
The IUPAC name of (3S,5R)-3-[[(1R)-1-acetyloxyethoxy]carbonylamino]-5-methylheptanoic acid (CID 87296210) is (3S,5R)-3-[[(1R)-1-acetyloxyethoxy]carbonylamino]-5-methylheptanoic acid.
What is the SMILES notation for (3S,5R)-3-[[(1R)-1-acetyloxyethoxy]carbonylamino]-5-methylheptanoic acid?
The canonical SMILES for (3S,5R)-3-[[(1R)-1-acetyloxyethoxy]carbonylamino]-5-methylheptanoic acid is CC[C@@H](C)C[C@@H](CC(=O)O)NC(=O)O[C@H](C)OC(C)=O.
What is the InChIKey of (3S,5R)-3-[[(1R)-1-acetyloxyethoxy]carbonylamino]-5-methylheptanoic acid?
The InChIKey is GTULMNHXVPEBMQ-IEBDPFPHSA-N. The full InChI is InChI=1S/C13H23NO6/c1-5-8(2)6-11(7-12(16)17)14-13(18)20-10(4)19-9(3)15/h8,10-11H,5-7H2,1-4H3,(H,14,18)(H,16,17)/t8-,10-,11+/m1/s1.
What are the key properties of (3S,5R)-3-[[(1R)-1-acetyloxyethoxy]carbonylamino]-5-methylheptanoic acid?
(3S,5R)-3-[[(1R)-1-acetyloxyethoxy]carbonylamino]-5-methylheptanoic acid has a molecular weight of 289.33 g/mol, XLogP of 1.90, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-3-[[(1R)-1-acetyloxyethoxy]carbonylamino]-5-methylheptanoic acid is sourced from PubChem (CID 87296210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).