(2R)-3-(2,3-dihydroxypropylsulfanyl)-2-[di(octadecanoyl)amino]propanoic acid

C42H81NO6S — CID 87170400

IUPAC(2R)-3-(2,3-dihydroxypropylsulfanyl)-2-[di(octadecanoyl)amino]propanoic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)N(C(=O)CCCCCCCCCCCCCCCCC)[C@@H](CSCC(O)CO)C(=O)O
InChIInChI=1S/C42H81NO6S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(46)43(39(42(48)49)37-50-36-38(45)35-44)41(47)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h38-39,44-45H,3-37H2,1-2H3,(H,48,49)/t38?,39-/m0/s1
InChIKeyCFADXTNKMVPPSX-RVFUZGKFSA-N
MW728.18 g/mol
LogP11.40
Rot. Bonds39

About (2R)-3-(2,3-dihydroxypropylsulfanyl)-2-[di(octadecanoyl)amino]propanoic acid

(2R)-3-(2,3-dihydroxypropylsulfanyl)-2-[di(octadecanoyl)amino]propanoic acid (PubChem CID 87170400) has the molecular formula C42H81NO6S and a molecular weight of 728.18 g/mol. Its IUPAC name is (2R)-3-(2,3-dihydroxypropylsulfanyl)-2-[di(octadecanoyl)amino]propanoic acid.

Molecular Properties

Compound Name(2R)-3-(2,3-dihydroxypropylsulfanyl)-2-[di(octadecanoyl)amino]propanoic acid
PubChem CID87170400
Molecular FormulaC42H81NO6S
Molecular Weight728.18 g/mol
Exact Mass727.58
IUPAC Name(2R)-3-(2,3-dihydroxypropylsulfanyl)-2-[di(octadecanoyl)amino]propanoic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)N(C(=O)CCCCCCCCCCCCCCCCC)[C@@H](CSCC(O)CO)C(=O)O
InChIInChI=1S/C42H81NO6S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(46)43(39(42(48)49)37-50-36-38(45)35-44)41(47)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h38-39,44-45H,3-37H2,1-2H3,(H,48,49)/t38?,39-/m0/s1
InChIKeyCFADXTNKMVPPSX-RVFUZGKFSA-N
XLogP11.40
TPSA115.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds39
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.18
LogP ≤ 511.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[di(dodecanoyl)amino]-3-(2,3-dihydroxypropanoylsulfanyl)propanoic acid
CID 141085784
(2R)-3-(2,3-dihydroxypropanoylsulfanyl)-2-[di(octadecanoyl)amino]propanoic acid
CID 141085783
(2S)-2-[di(decanoyl)amino]butanedioic acid
CID 139936753
(2R)-3-[(2R)-2,3-dihydroxypropyl]sulfanyl-2-(octadecanoylamino)propanoic acid
CID 22826128
(2S)-3-[(2R)-2,3-dihydroxypropyl]sulfanyl-2-(hexadecanoylamino)propanoic acid
CID 22826114
(2S)-4-amino-2-[di(octadecanoyl)amino]-4-oxobutanoic acid
CID 141234039
CID 175765431
CID 175765431
CID 175765427
CID 175765427
2-[acetyl(hexadecanoyl)amino]-2-(2,3-dihydroxypropylsulfanylmethyl)-3-oxooctadecanoic acid
CID 87372563
2-[methyl(tetradecanoyl)amino]pentanoic acid
CID 175341012
docosanoic acid;hexakis(propane-1,2,3-triol)
CID 161031010
propane-1,2,3-triol;tetradecanoic acid
CID 19606662

Frequently Asked Questions

What is the IUPAC name of (2R)-3-(2,3-dihydroxypropylsulfanyl)-2-[di(octadecanoyl)amino]propanoic acid?
The IUPAC name of (2R)-3-(2,3-dihydroxypropylsulfanyl)-2-[di(octadecanoyl)amino]propanoic acid (CID 87170400) is (2R)-3-(2,3-dihydroxypropylsulfanyl)-2-[di(octadecanoyl)amino]propanoic acid.
What is the SMILES notation for (2R)-3-(2,3-dihydroxypropylsulfanyl)-2-[di(octadecanoyl)amino]propanoic acid?
The canonical SMILES for (2R)-3-(2,3-dihydroxypropylsulfanyl)-2-[di(octadecanoyl)amino]propanoic acid is CCCCCCCCCCCCCCCCCC(=O)N(C(=O)CCCCCCCCCCCCCCCCC)[C@@H](CSCC(O)CO)C(=O)O.
What is the InChIKey of (2R)-3-(2,3-dihydroxypropylsulfanyl)-2-[di(octadecanoyl)amino]propanoic acid?
The InChIKey is CFADXTNKMVPPSX-RVFUZGKFSA-N. The full InChI is InChI=1S/C42H81NO6S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(46)43(39(42(48)49)37-50-36-38(45)35-44)41(47)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h38-39,44-45H,3-37H2,1-2H3,(H,48,49)/t38?,39-/m0/s1.
What are the key properties of (2R)-3-(2,3-dihydroxypropylsulfanyl)-2-[di(octadecanoyl)amino]propanoic acid?
(2R)-3-(2,3-dihydroxypropylsulfanyl)-2-[di(octadecanoyl)amino]propanoic acid has a molecular weight of 728.18 g/mol, XLogP of 11.40, 39 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(2,3-dihydroxypropylsulfanyl)-2-[di(octadecanoyl)amino]propanoic acid is sourced from PubChem (CID 87170400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).