(3R,4R,5R)-3-[[[(1R)-1-acetyloxyethoxy]carbonylamino]methyl]-4,5-dimethylheptanoic acid

C15H27NO6 — CID 53234512

IUPAC(3R,4R,5R)-3-[[[(1R)-1-acetyloxyethoxy]carbonylamino]methyl]-4,5-dimethylheptanoic acid
SMILESCC[C@@H](C)[C@@H](C)C(CNC(=O)O[C@H](C)OC(C)=O)CC(=O)O
InChIInChI=1S/C15H27NO6/c1-6-9(2)10(3)13(7-14(18)19)8-16-15(20)22-12(5)21-11(4)17/h9-10,12-13H,6-8H2,1-5H3,(H,16,20)(H,18,19)/t9-,10-,12-,13?/m1/s1
InChIKeyGIIASTYZKYCHIL-RSRJGPJESA-N
MW317.38 g/mol
LogP2.39
Rot. Bonds9

About (3R,4R,5R)-3-[[[(1R)-1-acetyloxyethoxy]carbonylamino]methyl]-4,5-dimethylheptanoic acid

(3R,4R,5R)-3-[[[(1R)-1-acetyloxyethoxy]carbonylamino]methyl]-4,5-dimethylheptanoic acid (PubChem CID 53234512) has the molecular formula C15H27NO6 and a molecular weight of 317.38 g/mol. Its IUPAC name is (3R,4R,5R)-3-[[[(1R)-1-acetyloxyethoxy]carbonylamino]methyl]-4,5-dimethylheptanoic acid.

Molecular Properties

Compound Name(3R,4R,5R)-3-[[[(1R)-1-acetyloxyethoxy]carbonylamino]methyl]-4,5-dimethylheptanoic acid
PubChem CID53234512
Molecular FormulaC15H27NO6
Molecular Weight317.38 g/mol
Exact Mass317.18
IUPAC Name(3R,4R,5R)-3-[[[(1R)-1-acetyloxyethoxy]carbonylamino]methyl]-4,5-dimethylheptanoic acid
SMILESCC[C@@H](C)[C@@H](C)C(CNC(=O)O[C@H](C)OC(C)=O)CC(=O)O
InChIInChI=1S/C15H27NO6/c1-6-9(2)10(3)13(7-14(18)19)8-16-15(20)22-12(5)21-11(4)17/h9-10,12-13H,6-8H2,1-5H3,(H,16,20)(H,18,19)/t9-,10-,12-,13?/m1/s1
InChIKeyGIIASTYZKYCHIL-RSRJGPJESA-N
XLogP2.39
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.38
LogP ≤ 52.39
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

(3R,4R,5R)-3-[[[(1R)-1-acetyloxy-2-methylpropoxy]carbonylamino]methyl]-4,5-dimethylheptanoic acid
CID 53234592
(3S,5R)-3-[[(1R)-1-acetyloxyethoxy]carbonylamino]-5-methylheptanoic acid
CID 87296210
(2S)-3-[[(1S)-1-acetyloxyethoxy]carbonylamino]-2-(2-ethylbutylsulfanyl)propanoic acid
CID 87296053
3-(acetamidomethyl)-4,5-dimethylnonanoic acid
CID 11230636
(4R)-2-[[[(1R)-1-acetyloxyethoxy]carbonylamino]methyl]-4-ethylheptanoic acid
CID 87295357
3-[(propan-2-yloxycarbonylamino)methyl]pentanoic acid
CID 81066315
3-[(1-acetyloxyethoxycarbonylamino)methyl]-5-methylhexanoic acid;3-[[1-(2,2-dimethylpropanoyloxy)butoxycarbonylamino]methyl]-5-methylhexanoic acid
CID 87704608
3-[[[(2S)-2-amino-3-methylpentanoyl]amino]methyl]-4,5-dimethylnonanoic acid
CID 87609243
3-[[[(2S)-2-aminopropanoyl]amino]methyl]-4,5-dimethyloctanoic acid
CID 87609462
(3S,5R)-5-methyl-3-[[[(1R)-1-propanoyloxyethoxy]carbonylamino]methyl]octanoic acid
CID 53234670
(3S,5R)-5-methyl-3-[[[(1R)-1-(2-methylpropanoyloxy)ethoxy]carbonylamino]methyl]octanoic acid
CID 53234672
3-acetyloxypentanoic acid
CID 22152680

Frequently Asked Questions

What is the IUPAC name of (3R,4R,5R)-3-[[[(1R)-1-acetyloxyethoxy]carbonylamino]methyl]-4,5-dimethylheptanoic acid?
The IUPAC name of (3R,4R,5R)-3-[[[(1R)-1-acetyloxyethoxy]carbonylamino]methyl]-4,5-dimethylheptanoic acid (CID 53234512) is (3R,4R,5R)-3-[[[(1R)-1-acetyloxyethoxy]carbonylamino]methyl]-4,5-dimethylheptanoic acid.
What is the SMILES notation for (3R,4R,5R)-3-[[[(1R)-1-acetyloxyethoxy]carbonylamino]methyl]-4,5-dimethylheptanoic acid?
The canonical SMILES for (3R,4R,5R)-3-[[[(1R)-1-acetyloxyethoxy]carbonylamino]methyl]-4,5-dimethylheptanoic acid is CC[C@@H](C)[C@@H](C)C(CNC(=O)O[C@H](C)OC(C)=O)CC(=O)O.
What is the InChIKey of (3R,4R,5R)-3-[[[(1R)-1-acetyloxyethoxy]carbonylamino]methyl]-4,5-dimethylheptanoic acid?
The InChIKey is GIIASTYZKYCHIL-RSRJGPJESA-N. The full InChI is InChI=1S/C15H27NO6/c1-6-9(2)10(3)13(7-14(18)19)8-16-15(20)22-12(5)21-11(4)17/h9-10,12-13H,6-8H2,1-5H3,(H,16,20)(H,18,19)/t9-,10-,12-,13?/m1/s1.
What are the key properties of (3R,4R,5R)-3-[[[(1R)-1-acetyloxyethoxy]carbonylamino]methyl]-4,5-dimethylheptanoic acid?
(3R,4R,5R)-3-[[[(1R)-1-acetyloxyethoxy]carbonylamino]methyl]-4,5-dimethylheptanoic acid has a molecular weight of 317.38 g/mol, XLogP of 2.39, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5R)-3-[[[(1R)-1-acetyloxyethoxy]carbonylamino]methyl]-4,5-dimethylheptanoic acid is sourced from PubChem (CID 53234512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).