(2S)-2-[[(2R)-2-amino-3-(2,3-dihydroxypropylsulfanyl)propanoyl]-hexadecanoylamino]-2-hexadecanoyl-4-hydroxy-3-oxononadecanoic acid

C57H108N2O9S — CID 54529567

IUPAC(2S)-2-[[(2R)-2-amino-3-(2,3-dihydroxypropylsulfanyl)propanoyl]-hexadecanoylamino]-2-hexadecanoyl-4-hydroxy-3-oxononadecanoic acid
SMILESCCCCCCCCCCCCCCCC(=O)N(C(=O)[C@@H](N)CSCC(O)CO)[C@@](C(=O)O)(C(=O)CCCCCCCCCCCCCCC)C(=O)C(O)CCCCCCCCCCCCCCC
InChIInChI=1S/C57H108N2O9S/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-51(62)54(65)57(56(67)68,52(63)44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)59(55(66)50(58)48-69-47-49(61)46-60)53(64)45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h49-51,60-62H,4-48,58H2,1-3H3,(H,67,68)/t49?,50-,51?,57-/m0/s1
InChIKeyYVNSBBAANDVTTC-VRRZMRPGSA-N
MW997.56 g/mol
LogP13.52
Rot. Bonds53

About (2S)-2-[[(2R)-2-amino-3-(2,3-dihydroxypropylsulfanyl)propanoyl]-hexadecanoylamino]-2-hexadecanoyl-4-hydroxy-3-oxononadecanoic acid

(2S)-2-[[(2R)-2-amino-3-(2,3-dihydroxypropylsulfanyl)propanoyl]-hexadecanoylamino]-2-hexadecanoyl-4-hydroxy-3-oxononadecanoic acid (PubChem CID 54529567) has the molecular formula C57H108N2O9S and a molecular weight of 997.56 g/mol. Its IUPAC name is (2S)-2-[[(2R)-2-amino-3-(2,3-dihydroxypropylsulfanyl)propanoyl]-hexadecanoylamino]-2-hexadecanoyl-4-hydroxy-3-oxononadecanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2R)-2-amino-3-(2,3-dihydroxypropylsulfanyl)propanoyl]-hexadecanoylamino]-2-hexadecanoyl-4-hydroxy-3-oxononadecanoic acid
PubChem CID54529567
Molecular FormulaC57H108N2O9S
Molecular Weight997.56 g/mol
Exact Mass996.78
IUPAC Name(2S)-2-[[(2R)-2-amino-3-(2,3-dihydroxypropylsulfanyl)propanoyl]-hexadecanoylamino]-2-hexadecanoyl-4-hydroxy-3-oxononadecanoic acid
SMILESCCCCCCCCCCCCCCCC(=O)N(C(=O)[C@@H](N)CSCC(O)CO)[C@@](C(=O)O)(C(=O)CCCCCCCCCCCCCCC)C(=O)C(O)CCCCCCCCCCCCCCC
InChIInChI=1S/C57H108N2O9S/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-51(62)54(65)57(56(67)68,52(63)44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)59(55(66)50(58)48-69-47-49(61)46-60)53(64)45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h49-51,60-62H,4-48,58H2,1-3H3,(H,67,68)/t49?,50-,51?,57-/m0/s1
InChIKeyYVNSBBAANDVTTC-VRRZMRPGSA-N
XLogP13.52
TPSA195.53 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds53
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500997.56
LogP ≤ 513.52
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (2S)-2-[[(2R)-2-amino-3-(2,3-dihydroxypropylsulfanyl)propanoyl]-hexadecanoylamino]-2-hexadecanoyl-4-hydroxy-3-oxononadecanoic acid with MolForge

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Related Compounds

2-[[2-[[2-amino-3-(2,3-dihydroxypropylsulfanyl)propanoyl]amino]-3-hydroxypropanoyl]-hexadecanoylamino]-2-hexadecanoyl-3-hydroxy-4-oxononadecanoic acid
CID 87326265
2-[acetyl(hexadecanoyl)amino]-2-(2,3-dihydroxypropylsulfanylmethyl)-3-oxooctadecanoic acid
CID 87372563
(2R)-3-(2,3-dihydroxypropylsulfanyl)-2-[di(octadecanoyl)amino]propanoic acid
CID 87170400
2-[di(hexadecanoyl)amino]-2-(2,3-dihydroxypropanoylsulfanylmethyl)-3-oxooctadecanoic acid
CID 175155036
(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[di(hexadecanoyl)amino]-2-(2,3-dihydroxypropylsulfanylmethyl)-3-oxooctadecanoyl]amino]-3-hydroxypropanoyl]amino]hexanoic acid
CID 173072251
decane-1,2-diol;decanoic acid
CID 174865520
carbonic acid;octane-1,2-diol
CID 87196944
(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
hexanedioic acid;2-hydroxyoctadecanoic acid;octadecanoic acid;propane-1,2,3-triol
CID 131718041
acetic acid;octane-1,2-diol
CID 71443933
18,21-dihydroxytriacontanoic acid
CID 169277047

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R)-2-amino-3-(2,3-dihydroxypropylsulfanyl)propanoyl]-hexadecanoylamino]-2-hexadecanoyl-4-hydroxy-3-oxononadecanoic acid?
The IUPAC name of (2S)-2-[[(2R)-2-amino-3-(2,3-dihydroxypropylsulfanyl)propanoyl]-hexadecanoylamino]-2-hexadecanoyl-4-hydroxy-3-oxononadecanoic acid (CID 54529567) is (2S)-2-[[(2R)-2-amino-3-(2,3-dihydroxypropylsulfanyl)propanoyl]-hexadecanoylamino]-2-hexadecanoyl-4-hydroxy-3-oxononadecanoic acid.
What is the SMILES notation for (2S)-2-[[(2R)-2-amino-3-(2,3-dihydroxypropylsulfanyl)propanoyl]-hexadecanoylamino]-2-hexadecanoyl-4-hydroxy-3-oxononadecanoic acid?
The canonical SMILES for (2S)-2-[[(2R)-2-amino-3-(2,3-dihydroxypropylsulfanyl)propanoyl]-hexadecanoylamino]-2-hexadecanoyl-4-hydroxy-3-oxononadecanoic acid is CCCCCCCCCCCCCCCC(=O)N(C(=O)[C@@H](N)CSCC(O)CO)[C@@](C(=O)O)(C(=O)CCCCCCCCCCCCCCC)C(=O)C(O)CCCCCCCCCCCCCCC.
What is the InChIKey of (2S)-2-[[(2R)-2-amino-3-(2,3-dihydroxypropylsulfanyl)propanoyl]-hexadecanoylamino]-2-hexadecanoyl-4-hydroxy-3-oxononadecanoic acid?
The InChIKey is YVNSBBAANDVTTC-VRRZMRPGSA-N. The full InChI is InChI=1S/C57H108N2O9S/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-51(62)54(65)57(56(67)68,52(63)44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)59(55(66)50(58)48-69-47-49(61)46-60)53(64)45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h49-51,60-62H,4-48,58H2,1-3H3,(H,67,68)/t49?,50-,51?,57-/m0/s1.
What are the key properties of (2S)-2-[[(2R)-2-amino-3-(2,3-dihydroxypropylsulfanyl)propanoyl]-hexadecanoylamino]-2-hexadecanoyl-4-hydroxy-3-oxononadecanoic acid?
(2S)-2-[[(2R)-2-amino-3-(2,3-dihydroxypropylsulfanyl)propanoyl]-hexadecanoylamino]-2-hexadecanoyl-4-hydroxy-3-oxononadecanoic acid has a molecular weight of 997.56 g/mol, XLogP of 13.52, 53 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2R)-2-amino-3-(2,3-dihydroxypropylsulfanyl)propanoyl]-hexadecanoylamino]-2-hexadecanoyl-4-hydroxy-3-oxononadecanoic acid is sourced from PubChem (CID 54529567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).