3-[2,3-di(butanoyloxy)propylsulfanyl]-2-(methylamino)propanoic acid

C15H27NO6S — CID 167669712

IUPAC3-[2,3-di(butanoyloxy)propylsulfanyl]-2-(methylamino)propanoic acid
SMILESCCCC(=O)OCC(CSCC(NC)C(=O)O)OC(=O)CCC
InChIInChI=1S/C15H27NO6S/c1-4-6-13(17)21-8-11(22-14(18)7-5-2)9-23-10-12(16-3)15(19)20/h11-12,16H,4-10H2,1-3H3,(H,19,20)
InChIKeyUAUZSEGAUFMFLQ-UHFFFAOYSA-N
MW349.45 g/mol
LogP1.45
Rot. Bonds13

About 3-[2,3-di(butanoyloxy)propylsulfanyl]-2-(methylamino)propanoic acid

3-[2,3-di(butanoyloxy)propylsulfanyl]-2-(methylamino)propanoic acid (PubChem CID 167669712) has the molecular formula C15H27NO6S and a molecular weight of 349.45 g/mol. Its IUPAC name is 3-[2,3-di(butanoyloxy)propylsulfanyl]-2-(methylamino)propanoic acid.

Molecular Properties

Compound Name3-[2,3-di(butanoyloxy)propylsulfanyl]-2-(methylamino)propanoic acid
PubChem CID167669712
Molecular FormulaC15H27NO6S
Molecular Weight349.45 g/mol
Exact Mass349.16
IUPAC Name3-[2,3-di(butanoyloxy)propylsulfanyl]-2-(methylamino)propanoic acid
SMILESCCCC(=O)OCC(CSCC(NC)C(=O)O)OC(=O)CCC
InChIInChI=1S/C15H27NO6S/c1-4-6-13(17)21-8-11(22-14(18)7-5-2)9-23-10-12(16-3)15(19)20/h11-12,16H,4-10H2,1-3H3,(H,19,20)
InChIKeyUAUZSEGAUFMFLQ-UHFFFAOYSA-N
XLogP1.45
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.45
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-acetamido-3-[2,3-di(hexadecanoyloxy)propylsulfanyl]propanoic acid
CID 175343554
(2R)-3-[(2R)-2,3-di(octadecanoyloxy)propyl]sulfanyl-2-(hexadecanoylamino)propanoic acid
CID 22826109
(2S)-3-[(2R)-2,3-di(decanoyloxy)propyl]sulfanyl-2-(octanoylamino)propanoic acid
CID 57112245
[(2S)-2-butanoyloxybutyl] butanoate
CID 129404084
(2S)-3-[(2R)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl]sulfanyl-2-(hexadecanoylamino)propanoic acid
CID 88798870
(2R)-3-[(2R)-2,3-di(octadec-9-enoyloxy)propyl]sulfanyl-2-(hexadecanoylamino)propanoic acid
CID 56633677
(2R)-2-amino-3-[2,3-di(dodecanoyloxy)propylsulfanyl]propanoic acid
CID 87170388
[2-butanoyloxy-3-[2,3-di(butanoyloxy)propoxy]propyl] butanoate
CID 551549
(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-[2,3-di(hexadecanoyloxy)propylsulfanyl]propanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoic acid
CID 10328184
[(2R)-2-hexadecanoyloxy-3-hexadecylsulfanylpropyl] hexadecanoate
CID 99656182
[3-(2-aminopropylsulfanyl)-2-hexadecanoyloxypropyl] hexadecanoate
CID 149305108
[(2R)-3-[(2R)-2-amino-3-methoxy-3-oxopropyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate
CID 46204504

Frequently Asked Questions

What is the IUPAC name of 3-[2,3-di(butanoyloxy)propylsulfanyl]-2-(methylamino)propanoic acid?
The IUPAC name of 3-[2,3-di(butanoyloxy)propylsulfanyl]-2-(methylamino)propanoic acid (CID 167669712) is 3-[2,3-di(butanoyloxy)propylsulfanyl]-2-(methylamino)propanoic acid.
What is the SMILES notation for 3-[2,3-di(butanoyloxy)propylsulfanyl]-2-(methylamino)propanoic acid?
The canonical SMILES for 3-[2,3-di(butanoyloxy)propylsulfanyl]-2-(methylamino)propanoic acid is CCCC(=O)OCC(CSCC(NC)C(=O)O)OC(=O)CCC.
What is the InChIKey of 3-[2,3-di(butanoyloxy)propylsulfanyl]-2-(methylamino)propanoic acid?
The InChIKey is UAUZSEGAUFMFLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NO6S/c1-4-6-13(17)21-8-11(22-14(18)7-5-2)9-23-10-12(16-3)15(19)20/h11-12,16H,4-10H2,1-3H3,(H,19,20).
What are the key properties of 3-[2,3-di(butanoyloxy)propylsulfanyl]-2-(methylamino)propanoic acid?
3-[2,3-di(butanoyloxy)propylsulfanyl]-2-(methylamino)propanoic acid has a molecular weight of 349.45 g/mol, XLogP of 1.45, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,3-di(butanoyloxy)propylsulfanyl]-2-(methylamino)propanoic acid is sourced from PubChem (CID 167669712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).