(2S)-2-[(2-methoxy-2-oxoacetyl)amino]-4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbutanoic acid

C22H35NO5S — CID 130368670

IUPAC(2S)-2-[(2-methoxy-2-oxoacetyl)amino]-4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbutanoic acid
SMILESCOC(=O)C(=O)N[C@@H](CCSC/C=C(\C)CC/C=C(\C)CCC=C(C)C)C(=O)O
InChIInChI=1S/C22H35NO5S/c1-16(2)8-6-9-17(3)10-7-11-18(4)12-14-29-15-13-19(21(25)26)23-20(24)22(27)28-5/h8,10,12,19H,6-7,9,11,13-15H2,1-5H3,(H,23,24)(H,25,26)/b17-10+,18-12+/t19-/m0/s1
InChIKeySRNRXKHVGAXHLC-QQESMQTJSA-N
MW425.59 g/mol
LogP4.27
Rot. Bonds13

About (2S)-2-[(2-methoxy-2-oxoacetyl)amino]-4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbutanoic acid

(2S)-2-[(2-methoxy-2-oxoacetyl)amino]-4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbutanoic acid (PubChem CID 130368670) has the molecular formula C22H35NO5S and a molecular weight of 425.59 g/mol. Its IUPAC name is (2S)-2-[(2-methoxy-2-oxoacetyl)amino]-4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-methoxy-2-oxoacetyl)amino]-4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbutanoic acid
PubChem CID130368670
Molecular FormulaC22H35NO5S
Molecular Weight425.59 g/mol
Exact Mass425.22
IUPAC Name(2S)-2-[(2-methoxy-2-oxoacetyl)amino]-4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbutanoic acid
SMILESCOC(=O)C(=O)N[C@@H](CCSC/C=C(\C)CC/C=C(\C)CCC=C(C)C)C(=O)O
InChIInChI=1S/C22H35NO5S/c1-16(2)8-6-9-17(3)10-7-11-18(4)12-14-29-15-13-19(21(25)26)23-20(24)22(27)28-5/h8,10,12,19H,6-7,9,11,13-15H2,1-5H3,(H,23,24)(H,25,26)/b17-10+,18-12+/t19-/m0/s1
InChIKeySRNRXKHVGAXHLC-QQESMQTJSA-N
XLogP4.27
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.59
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[[(1S)-1-carboxy-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropyl]amino]-2,3-dimethyl-4-oxobutanoic acid
CID 130368696
(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-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid
CID 46209174
2-(oxaldehydoylamino)-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid
CID 134568509
(2E,6E)-3,7,11-trimethyl-1-(3-methylbutylsulfanyl)dodeca-2,6,10-triene
CID 144519189
(2R)-2-[(5-amino-4-methyl-5-oxopentanoyl)amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid
CID 130368694
methyl (2R)-2-acetamido-3-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propanoate
CID 54096848
4-[[1-carboxy-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylethyl]amino]-4-oxobut-2-enoic acid
CID 87295539
(2R)-2-[(2-acetamidoacetyl)amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid
CID 89051089
(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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-methoxy-2-oxoacetyl)amino]-4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbutanoic acid?
The IUPAC name of (2S)-2-[(2-methoxy-2-oxoacetyl)amino]-4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbutanoic acid (CID 130368670) is (2S)-2-[(2-methoxy-2-oxoacetyl)amino]-4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-[(2-methoxy-2-oxoacetyl)amino]-4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbutanoic acid?
The canonical SMILES for (2S)-2-[(2-methoxy-2-oxoacetyl)amino]-4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbutanoic acid is COC(=O)C(=O)N[C@@H](CCSC/C=C(\C)CC/C=C(\C)CCC=C(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[(2-methoxy-2-oxoacetyl)amino]-4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbutanoic acid?
The InChIKey is SRNRXKHVGAXHLC-QQESMQTJSA-N. The full InChI is InChI=1S/C22H35NO5S/c1-16(2)8-6-9-17(3)10-7-11-18(4)12-14-29-15-13-19(21(25)26)23-20(24)22(27)28-5/h8,10,12,19H,6-7,9,11,13-15H2,1-5H3,(H,23,24)(H,25,26)/b17-10+,18-12+/t19-/m0/s1.
What are the key properties of (2S)-2-[(2-methoxy-2-oxoacetyl)amino]-4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbutanoic acid?
(2S)-2-[(2-methoxy-2-oxoacetyl)amino]-4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbutanoic acid has a molecular weight of 425.59 g/mol, XLogP of 4.27, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-methoxy-2-oxoacetyl)amino]-4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbutanoic acid is sourced from PubChem (CID 130368670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).