2-(phenylcarbamoylamino)-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid

C25H36N2O3S — CID 143849736

IUPAC2-(phenylcarbamoylamino)-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CSCC(NC(=O)Nc1ccccc1)C(=O)O
InChIInChI=1S/C25H36N2O3S/c1-19(2)10-8-11-20(3)12-9-13-21(4)16-17-31-18-23(24(28)29)27-25(30)26-22-14-6-5-7-15-22/h5-7,10,12,14-16,23H,8-9,11,13,17-18H2,1-4H3,(H,28,29)(H2,26,27,30)/b20-12+,21-16+
InChIKeySZKHOFSXDYMGSY-FJNYLYSMSA-N
MW444.64 g/mol
LogP6.41
Rot. Bonds13

About 2-(phenylcarbamoylamino)-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid

2-(phenylcarbamoylamino)-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid (PubChem CID 143849736) has the molecular formula C25H36N2O3S and a molecular weight of 444.64 g/mol. Its IUPAC name is 2-(phenylcarbamoylamino)-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name2-(phenylcarbamoylamino)-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid
PubChem CID143849736
Molecular FormulaC25H36N2O3S
Molecular Weight444.64 g/mol
Exact Mass444.24
IUPAC Name2-(phenylcarbamoylamino)-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CSCC(NC(=O)Nc1ccccc1)C(=O)O
InChIInChI=1S/C25H36N2O3S/c1-19(2)10-8-11-20(3)12-9-13-21(4)16-17-31-18-23(24(28)29)27-25(30)26-22-14-6-5-7-15-22/h5-7,10,12,14-16,23H,8-9,11,13,17-18H2,1-4H3,(H,28,29)(H2,26,27,30)/b20-12+,21-16+
InChIKeySZKHOFSXDYMGSY-FJNYLYSMSA-N
XLogP6.41
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.64
LogP ≤ 56.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-(diphenylcarbamoylamino)-3-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propanoic acid
CID 123430277
(2R)-2-[(2-anilinobenzoyl)amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid
CID 42612757
(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-(oxaldehydoylamino)-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid
CID 134568509
(2R)-2-[3-(benzenesulfonyl)propanoylamino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid
CID 42612760
(2R)-2-(benzenesulfonamido)-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid
CID 54580569
(2R)-2-[(2-acetamidoacetyl)amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid
CID 89051089
2-[[1-carboxy-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylethyl]amino]sulfanylbenzoic acid
CID 143996634
5-[[1-carboxy-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylethyl]amino]-2-(1,3-dioxoisoindol-2-yl)-5-oxopentanoic acid
CID 143996599
(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 2-(phenylcarbamoylamino)-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid?
The IUPAC name of 2-(phenylcarbamoylamino)-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid (CID 143849736) is 2-(phenylcarbamoylamino)-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid.
What is the SMILES notation for 2-(phenylcarbamoylamino)-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid?
The canonical SMILES for 2-(phenylcarbamoylamino)-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid is CC(C)=CCC/C(C)=C/CC/C(C)=C/CSCC(NC(=O)Nc1ccccc1)C(=O)O.
What is the InChIKey of 2-(phenylcarbamoylamino)-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid?
The InChIKey is SZKHOFSXDYMGSY-FJNYLYSMSA-N. The full InChI is InChI=1S/C25H36N2O3S/c1-19(2)10-8-11-20(3)12-9-13-21(4)16-17-31-18-23(24(28)29)27-25(30)26-22-14-6-5-7-15-22/h5-7,10,12,14-16,23H,8-9,11,13,17-18H2,1-4H3,(H,28,29)(H2,26,27,30)/b20-12+,21-16+.
What are the key properties of 2-(phenylcarbamoylamino)-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid?
2-(phenylcarbamoylamino)-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid has a molecular weight of 444.64 g/mol, XLogP of 6.41, 13 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(phenylcarbamoylamino)-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid is sourced from PubChem (CID 143849736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).