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

C20H31NO4S — CID 134568509

IUPAC2-(oxaldehydoylamino)-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)C=O)C(=O)O
InChIInChI=1S/C20H31NO4S/c1-15(2)7-5-8-16(3)9-6-10-17(4)11-12-26-14-18(20(24)25)21-19(23)13-22/h7,9,11,13,18H,5-6,8,10,12,14H2,1-4H3,(H,21,23)(H,24,25)/b16-9+,17-11+
InChIKeyGHRJBZWDIWRMFO-BTMZFSHUSA-N
MW381.54 g/mol
LogP3.91
Rot. Bonds13

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

2-(oxaldehydoylamino)-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid (PubChem CID 134568509) has the molecular formula C20H31NO4S and a molecular weight of 381.54 g/mol. Its IUPAC name is 2-(oxaldehydoylamino)-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name2-(oxaldehydoylamino)-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid
PubChem CID134568509
Molecular FormulaC20H31NO4S
Molecular Weight381.54 g/mol
Exact Mass381.20
IUPAC Name2-(oxaldehydoylamino)-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)C=O)C(=O)O
InChIInChI=1S/C20H31NO4S/c1-15(2)7-5-8-16(3)9-6-10-17(4)11-12-26-14-18(20(24)25)21-19(23)13-22/h7,9,11,13,18H,5-6,8,10,12,14H2,1-4H3,(H,21,23)(H,24,25)/b16-9+,17-11+
InChIKeyGHRJBZWDIWRMFO-BTMZFSHUSA-N
XLogP3.91
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.54
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

(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
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-[(4-amino-4-oxobut-2-enoyl)amino]-3-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propanoic acid
CID 91336085
(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
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-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-3-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propanoic acid
CID 123262665
(2R)-2-[(2-acetamidoacetyl)amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid
CID 89051089
2-[(2-acetamido-3-hydroxypropanoyl)amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid
CID 87295335
(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-[[(1R)-1-carboxy-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylethyl]amino]-4-oxobutanoic acid
CID 153323969

Frequently Asked Questions

What is the IUPAC name of 2-(oxaldehydoylamino)-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid?
The IUPAC name of 2-(oxaldehydoylamino)-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid (CID 134568509) is 2-(oxaldehydoylamino)-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid.
What is the SMILES notation for 2-(oxaldehydoylamino)-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid?
The canonical SMILES for 2-(oxaldehydoylamino)-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)C=O)C(=O)O.
What is the InChIKey of 2-(oxaldehydoylamino)-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid?
The InChIKey is GHRJBZWDIWRMFO-BTMZFSHUSA-N. The full InChI is InChI=1S/C20H31NO4S/c1-15(2)7-5-8-16(3)9-6-10-17(4)11-12-26-14-18(20(24)25)21-19(23)13-22/h7,9,11,13,18H,5-6,8,10,12,14H2,1-4H3,(H,21,23)(H,24,25)/b16-9+,17-11+.
What are the key properties of 2-(oxaldehydoylamino)-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid?
2-(oxaldehydoylamino)-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid has a molecular weight of 381.54 g/mol, XLogP of 3.91, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxaldehydoylamino)-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid is sourced from PubChem (CID 134568509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).