(2R)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-3-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propanoic acid

C23H38N2O5S — CID 123262665

IUPAC(2R)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-3-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propanoic acid
SMILESCC(=O)N[C@@H](CO)C(=O)N[C@@H](CSCC=C(C)CCC=C(C)CCC=C(C)C)C(=O)O
InChIInChI=1S/C23H38N2O5S/c1-16(2)8-6-9-17(3)10-7-11-18(4)12-13-31-15-21(23(29)30)25-22(28)20(14-26)24-19(5)27/h8,10,12,20-21,26H,6-7,9,11,13-15H2,1-5H3,(H,24,27)(H,25,28)(H,29,30)/t20-,21-/m0/s1
InChIKeyGUYDKQFFNRDQQG-SFTDATJTSA-N
MW454.63 g/mol
LogP3.21
Rot. Bonds15

About (2R)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-3-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propanoic acid

(2R)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-3-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propanoic acid (PubChem CID 123262665) has the molecular formula C23H38N2O5S and a molecular weight of 454.63 g/mol. Its IUPAC name is (2R)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-3-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propanoic acid.

Molecular Properties

Compound Name(2R)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-3-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propanoic acid
PubChem CID123262665
Molecular FormulaC23H38N2O5S
Molecular Weight454.63 g/mol
Exact Mass454.25
IUPAC Name(2R)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-3-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propanoic acid
SMILESCC(=O)N[C@@H](CO)C(=O)N[C@@H](CSCC=C(C)CCC=C(C)CCC=C(C)C)C(=O)O
InChIInChI=1S/C23H38N2O5S/c1-16(2)8-6-9-17(3)10-7-11-18(4)12-13-31-15-21(23(29)30)25-22(28)20(14-26)24-19(5)27/h8,10,12,20-21,26H,6-7,9,11,13-15H2,1-5H3,(H,24,27)(H,25,28)(H,29,30)/t20-,21-/m0/s1
InChIKeyGUYDKQFFNRDQQG-SFTDATJTSA-N
XLogP3.21
TPSA115.73 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.63
LogP ≤ 53.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-acetamido-3-hydroxypropanoyl)amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid
CID 87295335
(2R)-2-acetamido-3-[(2E,6E,10Z)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]sulfanylpropanoic acid
CID 125183357
(2R)-2-acetamido-3-[(2E,6Z)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid
CID 58792345
(2R)-2-[[(2S)-2-acetamidobutanoyl]amino]-3-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propanoic acid
CID 173099347
(2R)-2-[(2-acetamido-5-amino-5-oxopentanoyl)amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid
CID 46208368
2-(2-acetamidohexanoylamino)-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid
CID 143996642
(2R)-2-[[(2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid;methane
CID 159151187
2-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-3-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propanoic acid
CID 173050794
(2R)-2-acetamido-3-[(2Z,6E,10E)-7,11,15-trimethyl-3-(3-methylbut-2-enyl)hexadeca-2,6,10,14-tetraenyl]sulfanylpropanoic acid
CID 87839002
(2R)-2-acetamido-3-[7,11-dimethyl-3-(3-methylbut-2-enyl)dodeca-2,6,10-trienyl]sulfanylpropanoic acid
CID 90715909
2-(oxaldehydoylamino)-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid
CID 134568509
N-[(2R)-1-(2-acetylhydrazinyl)-1-oxo-3-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propan-2-yl]acetamide
CID 90697724

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-3-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propanoic acid?
The IUPAC name of (2R)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-3-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propanoic acid (CID 123262665) is (2R)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-3-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propanoic acid.
What is the SMILES notation for (2R)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-3-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propanoic acid?
The canonical SMILES for (2R)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-3-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propanoic acid is CC(=O)N[C@@H](CO)C(=O)N[C@@H](CSCC=C(C)CCC=C(C)CCC=C(C)C)C(=O)O.
What is the InChIKey of (2R)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-3-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propanoic acid?
The InChIKey is GUYDKQFFNRDQQG-SFTDATJTSA-N. The full InChI is InChI=1S/C23H38N2O5S/c1-16(2)8-6-9-17(3)10-7-11-18(4)12-13-31-15-21(23(29)30)25-22(28)20(14-26)24-19(5)27/h8,10,12,20-21,26H,6-7,9,11,13-15H2,1-5H3,(H,24,27)(H,25,28)(H,29,30)/t20-,21-/m0/s1.
What are the key properties of (2R)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-3-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propanoic acid?
(2R)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-3-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propanoic acid has a molecular weight of 454.63 g/mol, XLogP of 3.21, 15 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-3-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propanoic acid is sourced from PubChem (CID 123262665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).