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

C24H40N2O4S — CID 173099347

IUPAC(2R)-2-[[(2S)-2-acetamidobutanoyl]amino]-3-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propanoic acid
SMILESCC[C@H](NC(C)=O)C(=O)N[C@@H](CSCC=C(C)CCC=C(C)CCC=C(C)C)C(=O)O
InChIInChI=1S/C24H40N2O4S/c1-7-21(25-20(6)27)23(28)26-22(24(29)30)16-31-15-14-19(5)13-9-12-18(4)11-8-10-17(2)3/h10,12,14,21-22H,7-9,11,13,15-16H2,1-6H3,(H,25,27)(H,26,28)(H,29,30)/t21-,22-/m0/s1
InChIKeyFZKGRSMOBAITTF-VXKWHMMOSA-N
MW452.66 g/mol
LogP4.62
Rot. Bonds15

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

(2R)-2-[[(2S)-2-acetamidobutanoyl]amino]-3-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propanoic acid (PubChem CID 173099347) has the molecular formula C24H40N2O4S and a molecular weight of 452.66 g/mol. Its IUPAC name is (2R)-2-[[(2S)-2-acetamidobutanoyl]amino]-3-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propanoic acid.

Molecular Properties

Compound Name(2R)-2-[[(2S)-2-acetamidobutanoyl]amino]-3-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propanoic acid
PubChem CID173099347
Molecular FormulaC24H40N2O4S
Molecular Weight452.66 g/mol
Exact Mass452.27
IUPAC Name(2R)-2-[[(2S)-2-acetamidobutanoyl]amino]-3-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propanoic acid
SMILESCC[C@H](NC(C)=O)C(=O)N[C@@H](CSCC=C(C)CCC=C(C)CCC=C(C)C)C(=O)O
InChIInChI=1S/C24H40N2O4S/c1-7-21(25-20(6)27)23(28)26-22(24(29)30)16-31-15-14-19(5)13-9-12-18(4)11-8-10-17(2)3/h10,12,14,21-22H,7-9,11,13,15-16H2,1-6H3,(H,25,27)(H,26,28)(H,29,30)/t21-,22-/m0/s1
InChIKeyFZKGRSMOBAITTF-VXKWHMMOSA-N
XLogP4.62
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.66
LogP ≤ 54.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

(2R)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-3-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propanoic acid
CID 123262665
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
2-(2-acetamidohexanoylamino)-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid
CID 143996642
2-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-3-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propanoic acid
CID 173050794
(2R)-2-[(2-acetamido-5-amino-5-oxopentanoyl)amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid
CID 46208368
(2R)-2-[[(2R)-2-acetamidobutanoyl]amino]-3-[(2E,6E,10E)-12-[acetyl-[1-[[(1R)-1-carboxy-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid
CID 146358963
(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-acetamidobutanoyl]amino]-3-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propanoic acid?
The IUPAC name of (2R)-2-[[(2S)-2-acetamidobutanoyl]amino]-3-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propanoic acid (CID 173099347) is (2R)-2-[[(2S)-2-acetamidobutanoyl]amino]-3-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propanoic acid.
What is the SMILES notation for (2R)-2-[[(2S)-2-acetamidobutanoyl]amino]-3-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propanoic acid?
The canonical SMILES for (2R)-2-[[(2S)-2-acetamidobutanoyl]amino]-3-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propanoic acid is CC[C@H](NC(C)=O)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-acetamidobutanoyl]amino]-3-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propanoic acid?
The InChIKey is FZKGRSMOBAITTF-VXKWHMMOSA-N. The full InChI is InChI=1S/C24H40N2O4S/c1-7-21(25-20(6)27)23(28)26-22(24(29)30)16-31-15-14-19(5)13-9-12-18(4)11-8-10-17(2)3/h10,12,14,21-22H,7-9,11,13,15-16H2,1-6H3,(H,25,27)(H,26,28)(H,29,30)/t21-,22-/m0/s1.
What are the key properties of (2R)-2-[[(2S)-2-acetamidobutanoyl]amino]-3-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propanoic acid?
(2R)-2-[[(2S)-2-acetamidobutanoyl]amino]-3-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propanoic acid has a molecular weight of 452.66 g/mol, XLogP of 4.62, 15 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(2S)-2-acetamidobutanoyl]amino]-3-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propanoic acid is sourced from PubChem (CID 173099347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).