4-[[(1R)-1-carboxy-2-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)ethyl]amino]-2-methylidene-4-oxobutanoic acid

C23H35NO5S — CID 91250945

IUPAC4-[[(1R)-1-carboxy-2-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)ethyl]amino]-2-methylidene-4-oxobutanoic acid
SMILESC=C(CC(=O)N[C@@H](CSCC=C(C)CCC=C(C)CCC=C(C)C)C(=O)O)C(=O)O
InChIInChI=1S/C23H35NO5S/c1-16(2)8-6-9-17(3)10-7-11-18(4)12-13-30-15-20(23(28)29)24-21(25)14-19(5)22(26)27/h8,10,12,20H,5-7,9,11,13-15H2,1-4H3,(H,24,25)(H,26,27)(H,28,29)/t20-/m0/s1
InChIKeyXEBBEURAZHTXSC-FQEVSTJZSA-N
MW437.60 g/mol
LogP4.74
Rot. Bonds15

About 4-[[(1R)-1-carboxy-2-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)ethyl]amino]-2-methylidene-4-oxobutanoic acid

4-[[(1R)-1-carboxy-2-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)ethyl]amino]-2-methylidene-4-oxobutanoic acid (PubChem CID 91250945) has the molecular formula C23H35NO5S and a molecular weight of 437.60 g/mol. Its IUPAC name is 4-[[(1R)-1-carboxy-2-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)ethyl]amino]-2-methylidene-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[(1R)-1-carboxy-2-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)ethyl]amino]-2-methylidene-4-oxobutanoic acid
PubChem CID91250945
Molecular FormulaC23H35NO5S
Molecular Weight437.60 g/mol
Exact Mass437.22
IUPAC Name4-[[(1R)-1-carboxy-2-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)ethyl]amino]-2-methylidene-4-oxobutanoic acid
SMILESC=C(CC(=O)N[C@@H](CSCC=C(C)CCC=C(C)CCC=C(C)C)C(=O)O)C(=O)O
InChIInChI=1S/C23H35NO5S/c1-16(2)8-6-9-17(3)10-7-11-18(4)12-13-30-15-20(23(28)29)24-21(25)14-19(5)22(26)27/h8,10,12,20H,5-7,9,11,13-15H2,1-4H3,(H,24,25)(H,26,27)(H,28,29)/t20-/m0/s1
InChIKeyXEBBEURAZHTXSC-FQEVSTJZSA-N
XLogP4.74
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.60
LogP ≤ 54.74
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[[(1R)-1-carboxy-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylethyl]amino]-2-methylidenepent-4-enoic acid
CID 89072546
(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-[(2-acetamidoacetyl)amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid
CID 89051089
(2R)-2-(hexanoylamino)-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid
CID 146358950
4-[[(1R)-1-carboxy-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylethyl]amino]pent-4-enoic acid
CID 88943883
2-(oxaldehydoylamino)-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid
CID 134568509
(2R)-2-[(5-amino-4-methyl-5-oxopentanoyl)amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid
CID 130368694
calcium bis(4-[[(1R)-1-carboxy-2-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)ethyl]amino]-4-oxobutanoate)
CID 173080485
methane;(2R)-2-(3-nitropropanoylamino)-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid
CID 158934063
(2R)-4-[[(1R)-1-carboxy-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylethyl]amino]-2-(ethylcarbamoylamino)-4-oxobutanoic acid
CID 87525455
4-[[1-carboxy-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylethyl]amino]-4-oxobut-2-enoic acid
CID 87295539

Frequently Asked Questions

What is the IUPAC name of 4-[[(1R)-1-carboxy-2-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)ethyl]amino]-2-methylidene-4-oxobutanoic acid?
The IUPAC name of 4-[[(1R)-1-carboxy-2-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)ethyl]amino]-2-methylidene-4-oxobutanoic acid (CID 91250945) is 4-[[(1R)-1-carboxy-2-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)ethyl]amino]-2-methylidene-4-oxobutanoic acid.
What is the SMILES notation for 4-[[(1R)-1-carboxy-2-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)ethyl]amino]-2-methylidene-4-oxobutanoic acid?
The canonical SMILES for 4-[[(1R)-1-carboxy-2-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)ethyl]amino]-2-methylidene-4-oxobutanoic acid is C=C(CC(=O)N[C@@H](CSCC=C(C)CCC=C(C)CCC=C(C)C)C(=O)O)C(=O)O.
What is the InChIKey of 4-[[(1R)-1-carboxy-2-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)ethyl]amino]-2-methylidene-4-oxobutanoic acid?
The InChIKey is XEBBEURAZHTXSC-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H35NO5S/c1-16(2)8-6-9-17(3)10-7-11-18(4)12-13-30-15-20(23(28)29)24-21(25)14-19(5)22(26)27/h8,10,12,20H,5-7,9,11,13-15H2,1-4H3,(H,24,25)(H,26,27)(H,28,29)/t20-/m0/s1.
What are the key properties of 4-[[(1R)-1-carboxy-2-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)ethyl]amino]-2-methylidene-4-oxobutanoic acid?
4-[[(1R)-1-carboxy-2-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)ethyl]amino]-2-methylidene-4-oxobutanoic acid has a molecular weight of 437.60 g/mol, XLogP of 4.74, 15 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R)-1-carboxy-2-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)ethyl]amino]-2-methylidene-4-oxobutanoic acid is sourced from PubChem (CID 91250945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).