(4S)-6-methyl-4-[3-[[(1S)-1-propanoyloxyethoxy]carbonylamino]propyl]heptanoic acid

C17H31NO6 — CID 87295275

IUPAC(4S)-6-methyl-4-[3-[[(1S)-1-propanoyloxyethoxy]carbonylamino]propyl]heptanoic acid
SMILESCCC(=O)O[C@H](C)OC(=O)NCCC[C@@H](CCC(=O)O)CC(C)C
InChIInChI=1S/C17H31NO6/c1-5-16(21)23-13(4)24-17(22)18-10-6-7-14(11-12(2)3)8-9-15(19)20/h12-14H,5-11H2,1-4H3,(H,18,22)(H,19,20)/t13-,14-/m0/s1
InChIKeyOBHXQKFNSFOFSK-KBPBESRZSA-N
MW345.44 g/mol
LogP3.32
Rot. Bonds12

About (4S)-6-methyl-4-[3-[[(1S)-1-propanoyloxyethoxy]carbonylamino]propyl]heptanoic acid

(4S)-6-methyl-4-[3-[[(1S)-1-propanoyloxyethoxy]carbonylamino]propyl]heptanoic acid (PubChem CID 87295275) has the molecular formula C17H31NO6 and a molecular weight of 345.44 g/mol. Its IUPAC name is (4S)-6-methyl-4-[3-[[(1S)-1-propanoyloxyethoxy]carbonylamino]propyl]heptanoic acid.

Molecular Properties

Compound Name(4S)-6-methyl-4-[3-[[(1S)-1-propanoyloxyethoxy]carbonylamino]propyl]heptanoic acid
PubChem CID87295275
Molecular FormulaC17H31NO6
Molecular Weight345.44 g/mol
Exact Mass345.22
IUPAC Name(4S)-6-methyl-4-[3-[[(1S)-1-propanoyloxyethoxy]carbonylamino]propyl]heptanoic acid
SMILESCCC(=O)O[C@H](C)OC(=O)NCCC[C@@H](CCC(=O)O)CC(C)C
InChIInChI=1S/C17H31NO6/c1-5-16(21)23-13(4)24-17(22)18-10-6-7-14(11-12(2)3)8-9-15(19)20/h12-14H,5-11H2,1-4H3,(H,18,22)(H,19,20)/t13-,14-/m0/s1
InChIKeyOBHXQKFNSFOFSK-KBPBESRZSA-N
XLogP3.32
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 53.32
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)-8-methyl-4-[3-[[(1R)-1-propanoyloxyethoxy]carbonylamino]propyl]nonanoic acid
CID 87295026
(4S)-4-[3-[[(1R)-1-acetyloxyethoxy]carbonylamino]propyl]-6-methylheptanoic acid
CID 87295169
(4S)-4-[3-[[(1R)-1-acetyloxyethoxy]carbonylamino]propyl]-8-methylnonanoic acid
CID 87295348
(2S,4R)-4-ethyl-6-methyl-2-[[[(1R)-1-propanoyloxyethoxy]carbonylamino]methyl]heptanoic acid
CID 87295450
(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
(3S)-5-methyl-3-[[1-(4-nitrooxybutanoyloxy)ethoxycarbonylamino]methyl]hexanoic acid
CID 87367836
3-(2-methylpropyl)hexanedioic acid
CID 141433845
(2S)-3-[[(1S)-1-propanoyloxyethoxy]carbonylamino]-2-propan-2-ylsulfanylpropanoic acid
CID 87295419
sodium;3-(1-butanoyloxyethoxycarbonylamino)propyl-butylphosphinic acid;hydride
CID 173084025
3-[2-(1-propanoyloxybutoxycarbonylamino)ethyl]hexanoic acid
CID 143018575
(2S)-2-tert-butylsulfanyl-3-[[(1S)-1-propanoyloxyethoxy]carbonylamino]propanoic acid
CID 87295207

Frequently Asked Questions

What is the IUPAC name of (4S)-6-methyl-4-[3-[[(1S)-1-propanoyloxyethoxy]carbonylamino]propyl]heptanoic acid?
The IUPAC name of (4S)-6-methyl-4-[3-[[(1S)-1-propanoyloxyethoxy]carbonylamino]propyl]heptanoic acid (CID 87295275) is (4S)-6-methyl-4-[3-[[(1S)-1-propanoyloxyethoxy]carbonylamino]propyl]heptanoic acid.
What is the SMILES notation for (4S)-6-methyl-4-[3-[[(1S)-1-propanoyloxyethoxy]carbonylamino]propyl]heptanoic acid?
The canonical SMILES for (4S)-6-methyl-4-[3-[[(1S)-1-propanoyloxyethoxy]carbonylamino]propyl]heptanoic acid is CCC(=O)O[C@H](C)OC(=O)NCCC[C@@H](CCC(=O)O)CC(C)C.
What is the InChIKey of (4S)-6-methyl-4-[3-[[(1S)-1-propanoyloxyethoxy]carbonylamino]propyl]heptanoic acid?
The InChIKey is OBHXQKFNSFOFSK-KBPBESRZSA-N. The full InChI is InChI=1S/C17H31NO6/c1-5-16(21)23-13(4)24-17(22)18-10-6-7-14(11-12(2)3)8-9-15(19)20/h12-14H,5-11H2,1-4H3,(H,18,22)(H,19,20)/t13-,14-/m0/s1.
What are the key properties of (4S)-6-methyl-4-[3-[[(1S)-1-propanoyloxyethoxy]carbonylamino]propyl]heptanoic acid?
(4S)-6-methyl-4-[3-[[(1S)-1-propanoyloxyethoxy]carbonylamino]propyl]heptanoic acid has a molecular weight of 345.44 g/mol, XLogP of 3.32, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-6-methyl-4-[3-[[(1S)-1-propanoyloxyethoxy]carbonylamino]propyl]heptanoic acid is sourced from PubChem (CID 87295275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).