(4S)-4-[3-[[(1R)-1-acetyloxyethoxy]carbonylamino]propyl]-8-methylnonanoic acid

C18H33NO6 — CID 87295348

IUPAC(4S)-4-[3-[[(1R)-1-acetyloxyethoxy]carbonylamino]propyl]-8-methylnonanoic acid
SMILESCC(=O)O[C@@H](C)OC(=O)NCCC[C@H](CCCC(C)C)CCC(=O)O
InChIInChI=1S/C18H33NO6/c1-13(2)7-5-8-16(10-11-17(21)22)9-6-12-19-18(23)25-15(4)24-14(3)20/h13,15-16H,5-12H2,1-4H3,(H,19,23)(H,21,22)/t15-,16+/m1/s1
InChIKeyLKJAGCNSOAKKOY-CVEARBPZSA-N
MW359.46 g/mol
LogP3.71
Rot. Bonds13

About (4S)-4-[3-[[(1R)-1-acetyloxyethoxy]carbonylamino]propyl]-8-methylnonanoic acid

(4S)-4-[3-[[(1R)-1-acetyloxyethoxy]carbonylamino]propyl]-8-methylnonanoic acid (PubChem CID 87295348) has the molecular formula C18H33NO6 and a molecular weight of 359.46 g/mol. Its IUPAC name is (4S)-4-[3-[[(1R)-1-acetyloxyethoxy]carbonylamino]propyl]-8-methylnonanoic acid.

Molecular Properties

Compound Name(4S)-4-[3-[[(1R)-1-acetyloxyethoxy]carbonylamino]propyl]-8-methylnonanoic acid
PubChem CID87295348
Molecular FormulaC18H33NO6
Molecular Weight359.46 g/mol
Exact Mass359.23
IUPAC Name(4S)-4-[3-[[(1R)-1-acetyloxyethoxy]carbonylamino]propyl]-8-methylnonanoic acid
SMILESCC(=O)O[C@@H](C)OC(=O)NCCC[C@H](CCCC(C)C)CCC(=O)O
InChIInChI=1S/C18H33NO6/c1-13(2)7-5-8-16(10-11-17(21)22)9-6-12-19-18(23)25-15(4)24-14(3)20/h13,15-16H,5-12H2,1-4H3,(H,19,23)(H,21,22)/t15-,16+/m1/s1
InChIKeyLKJAGCNSOAKKOY-CVEARBPZSA-N
XLogP3.71
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.46
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4S)-4-[3-[[(1R)-1-acetyloxyethoxy]carbonylamino]propyl]-6-methylheptanoic acid
CID 87295169
(4S)-8-methyl-4-[3-[[(1R)-1-propanoyloxyethoxy]carbonylamino]propyl]nonanoic acid
CID 87295026
(4S)-6-methyl-4-[3-[[(1S)-1-propanoyloxyethoxy]carbonylamino]propyl]heptanoic acid
CID 87295275
4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]heptanedioic acid
CID 177138583
4-acetyloxypentanoic acid
CID 14737198
(2S)-3-[[(1S)-1-acetyloxyethoxy]carbonylamino]-2-(2-ethylbutylsulfanyl)propanoic acid
CID 87296053
3-(7-methyloctanoylamino)propanoic acid
CID 115729984
6-(2,5-dimethylhexan-2-yloxycarbonylamino)hexanoic acid
CID 135192611
(4R)-2-[[[(1R)-1-acetyloxyethoxy]carbonylamino]methyl]-4-ethylheptanoic acid
CID 87295357
(5R)-5-acetyloxyhexanoic acid
CID 87649956
8-methyl-4-sulfanylnonanoic acid
CID 19920809
(3R,4R,5R)-3-[[[(1R)-1-acetyloxyethoxy]carbonylamino]methyl]-4,5-dimethylheptanoic acid
CID 53234512

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[3-[[(1R)-1-acetyloxyethoxy]carbonylamino]propyl]-8-methylnonanoic acid?
The IUPAC name of (4S)-4-[3-[[(1R)-1-acetyloxyethoxy]carbonylamino]propyl]-8-methylnonanoic acid (CID 87295348) is (4S)-4-[3-[[(1R)-1-acetyloxyethoxy]carbonylamino]propyl]-8-methylnonanoic acid.
What is the SMILES notation for (4S)-4-[3-[[(1R)-1-acetyloxyethoxy]carbonylamino]propyl]-8-methylnonanoic acid?
The canonical SMILES for (4S)-4-[3-[[(1R)-1-acetyloxyethoxy]carbonylamino]propyl]-8-methylnonanoic acid is CC(=O)O[C@@H](C)OC(=O)NCCC[C@H](CCCC(C)C)CCC(=O)O.
What is the InChIKey of (4S)-4-[3-[[(1R)-1-acetyloxyethoxy]carbonylamino]propyl]-8-methylnonanoic acid?
The InChIKey is LKJAGCNSOAKKOY-CVEARBPZSA-N. The full InChI is InChI=1S/C18H33NO6/c1-13(2)7-5-8-16(10-11-17(21)22)9-6-12-19-18(23)25-15(4)24-14(3)20/h13,15-16H,5-12H2,1-4H3,(H,19,23)(H,21,22)/t15-,16+/m1/s1.
What are the key properties of (4S)-4-[3-[[(1R)-1-acetyloxyethoxy]carbonylamino]propyl]-8-methylnonanoic acid?
(4S)-4-[3-[[(1R)-1-acetyloxyethoxy]carbonylamino]propyl]-8-methylnonanoic acid has a molecular weight of 359.46 g/mol, XLogP of 3.71, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[3-[[(1R)-1-acetyloxyethoxy]carbonylamino]propyl]-8-methylnonanoic acid is sourced from PubChem (CID 87295348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).