(4S)-8-methyl-4-[3-[[(1R)-1-propanoyloxyethoxy]carbonylamino]propyl]nonanoic acid

C19H35NO6 — CID 87295026

IUPAC(4S)-8-methyl-4-[3-[[(1R)-1-propanoyloxyethoxy]carbonylamino]propyl]nonanoic acid
SMILESCCC(=O)O[C@@H](C)OC(=O)NCCCC(CCCC(C)C)CCC(=O)O
InChIInChI=1S/C19H35NO6/c1-5-18(23)25-15(4)26-19(24)20-13-7-10-16(11-12-17(21)22)9-6-8-14(2)3/h14-16H,5-13H2,1-4H3,(H,20,24)(H,21,22)/t15-,16?/m1/s1
InChIKeyPRZMPQLHRNWGIC-AAFJCEBUSA-N
MW373.49 g/mol
LogP4.10
Rot. Bonds14

About (4S)-8-methyl-4-[3-[[(1R)-1-propanoyloxyethoxy]carbonylamino]propyl]nonanoic acid

(4S)-8-methyl-4-[3-[[(1R)-1-propanoyloxyethoxy]carbonylamino]propyl]nonanoic acid (PubChem CID 87295026) has the molecular formula C19H35NO6 and a molecular weight of 373.49 g/mol. Its IUPAC name is (4S)-8-methyl-4-[3-[[(1R)-1-propanoyloxyethoxy]carbonylamino]propyl]nonanoic acid.

Molecular Properties

Compound Name(4S)-8-methyl-4-[3-[[(1R)-1-propanoyloxyethoxy]carbonylamino]propyl]nonanoic acid
PubChem CID87295026
Molecular FormulaC19H35NO6
Molecular Weight373.49 g/mol
Exact Mass373.25
IUPAC Name(4S)-8-methyl-4-[3-[[(1R)-1-propanoyloxyethoxy]carbonylamino]propyl]nonanoic acid
SMILESCCC(=O)O[C@@H](C)OC(=O)NCCCC(CCCC(C)C)CCC(=O)O
InChIInChI=1S/C19H35NO6/c1-5-18(23)25-15(4)26-19(24)20-13-7-10-16(11-12-17(21)22)9-6-8-14(2)3/h14-16H,5-13H2,1-4H3,(H,20,24)(H,21,22)/t15-,16?/m1/s1
InChIKeyPRZMPQLHRNWGIC-AAFJCEBUSA-N
XLogP4.10
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.49
LogP ≤ 54.10
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)-6-methyl-4-[3-[[(1S)-1-propanoyloxyethoxy]carbonylamino]propyl]heptanoic acid
CID 87295275
(4S)-4-[3-[[(1R)-1-acetyloxyethoxy]carbonylamino]propyl]-8-methylnonanoic acid
CID 87295348
(4S)-4-[3-[[(1R)-1-acetyloxyethoxy]carbonylamino]propyl]-6-methylheptanoic acid
CID 87295169
(3S,5R)-5-methyl-3-[[[(1R)-1-propanoyloxyethoxy]carbonylamino]methyl]octanoic acid
CID 53234670
(2S)-2-(2-ethylbutylsulfanyl)-3-[[(1S)-1-propanoyloxyethoxy]carbonylamino]propanoic acid
CID 87296223
(2S,4R)-4-ethyl-6-methyl-2-[[[(1R)-1-propanoyloxyethoxy]carbonylamino]methyl]heptanoic acid
CID 87295450
N-(4-methylpentyl)propanamide
CID 54140551
(2S)-3-[[(1S)-1-propanoyloxyethoxy]carbonylamino]-2-propan-2-ylsulfanylpropanoic acid
CID 87295419
4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]heptanedioic acid
CID 177138583
[(2R)-5-methylhexan-2-yl] propanoate
CID 10877606
(3S,5R)-5-methyl-3-[[(1R)-1-propanoyloxyethoxy]carbonylamino]octanoic acid
CID 87295577
sodium;3-(1-butanoyloxyethoxycarbonylamino)propyl-butylphosphinic acid;hydride
CID 173084025

Frequently Asked Questions

What is the IUPAC name of (4S)-8-methyl-4-[3-[[(1R)-1-propanoyloxyethoxy]carbonylamino]propyl]nonanoic acid?
The IUPAC name of (4S)-8-methyl-4-[3-[[(1R)-1-propanoyloxyethoxy]carbonylamino]propyl]nonanoic acid (CID 87295026) is (4S)-8-methyl-4-[3-[[(1R)-1-propanoyloxyethoxy]carbonylamino]propyl]nonanoic acid.
What is the SMILES notation for (4S)-8-methyl-4-[3-[[(1R)-1-propanoyloxyethoxy]carbonylamino]propyl]nonanoic acid?
The canonical SMILES for (4S)-8-methyl-4-[3-[[(1R)-1-propanoyloxyethoxy]carbonylamino]propyl]nonanoic acid is CCC(=O)O[C@@H](C)OC(=O)NCCCC(CCCC(C)C)CCC(=O)O.
What is the InChIKey of (4S)-8-methyl-4-[3-[[(1R)-1-propanoyloxyethoxy]carbonylamino]propyl]nonanoic acid?
The InChIKey is PRZMPQLHRNWGIC-AAFJCEBUSA-N. The full InChI is InChI=1S/C19H35NO6/c1-5-18(23)25-15(4)26-19(24)20-13-7-10-16(11-12-17(21)22)9-6-8-14(2)3/h14-16H,5-13H2,1-4H3,(H,20,24)(H,21,22)/t15-,16?/m1/s1.
What are the key properties of (4S)-8-methyl-4-[3-[[(1R)-1-propanoyloxyethoxy]carbonylamino]propyl]nonanoic acid?
(4S)-8-methyl-4-[3-[[(1R)-1-propanoyloxyethoxy]carbonylamino]propyl]nonanoic acid has a molecular weight of 373.49 g/mol, XLogP of 4.10, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-8-methyl-4-[3-[[(1R)-1-propanoyloxyethoxy]carbonylamino]propyl]nonanoic acid is sourced from PubChem (CID 87295026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).