2-[[2-[(2-acetamidoacetyl)amino]acetyl]amino]-3-(3,7,10,11-tetramethyldodeca-2,6,10-trienylsulfanyl)prop-2-enoic acid

C25H39N3O5S — CID 85326789

IUPAC2-[[2-[(2-acetamidoacetyl)amino]acetyl]amino]-3-(3,7,10,11-tetramethyldodeca-2,6,10-trienylsulfanyl)prop-2-enoic acid
SMILESCC(=O)NCC(=O)NCC(=O)NC(=CSCC=C(C)CCC=C(C)CCC(C)=C(C)C)C(=O)O
InChIInChI=1S/C25H39N3O5S/c1-17(2)20(5)11-10-18(3)8-7-9-19(4)12-13-34-16-22(25(32)33)28-24(31)15-27-23(30)14-26-21(6)29/h8,12,16H,7,9-11,13-15H2,1-6H3,(H,26,29)(H,27,30)(H,28,31)(H,32,33)
InChIKeyRFYQJPOSIXYJKV-UHFFFAOYSA-N
MW493.67 g/mol
LogP3.82
Rot. Bonds15

About 2-[[2-[(2-acetamidoacetyl)amino]acetyl]amino]-3-(3,7,10,11-tetramethyldodeca-2,6,10-trienylsulfanyl)prop-2-enoic acid

2-[[2-[(2-acetamidoacetyl)amino]acetyl]amino]-3-(3,7,10,11-tetramethyldodeca-2,6,10-trienylsulfanyl)prop-2-enoic acid (PubChem CID 85326789) has the molecular formula C25H39N3O5S and a molecular weight of 493.67 g/mol. Its IUPAC name is 2-[[2-[(2-acetamidoacetyl)amino]acetyl]amino]-3-(3,7,10,11-tetramethyldodeca-2,6,10-trienylsulfanyl)prop-2-enoic acid.

Molecular Properties

Compound Name2-[[2-[(2-acetamidoacetyl)amino]acetyl]amino]-3-(3,7,10,11-tetramethyldodeca-2,6,10-trienylsulfanyl)prop-2-enoic acid
PubChem CID85326789
Molecular FormulaC25H39N3O5S
Molecular Weight493.67 g/mol
Exact Mass493.26
IUPAC Name2-[[2-[(2-acetamidoacetyl)amino]acetyl]amino]-3-(3,7,10,11-tetramethyldodeca-2,6,10-trienylsulfanyl)prop-2-enoic acid
SMILESCC(=O)NCC(=O)NCC(=O)NC(=CSCC=C(C)CCC=C(C)CCC(C)=C(C)C)C(=O)O
InChIInChI=1S/C25H39N3O5S/c1-17(2)20(5)11-10-18(3)8-7-9-19(4)12-13-34-16-22(25(32)33)28-24(31)15-27-23(30)14-26-21(6)29/h8,12,16H,7,9-11,13-15H2,1-6H3,(H,26,29)(H,27,30)(H,28,31)(H,32,33)
InChIKeyRFYQJPOSIXYJKV-UHFFFAOYSA-N
XLogP3.82
TPSA124.60 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.67
LogP ≤ 53.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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

(Z)-2-acetamido-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylprop-2-enoic acid
CID 20821557
(2R)-2-[(2-acetamidoacetyl)amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid
CID 89051089
2-[(2-acetamidoacetyl)amino]-4-methylpent-2-enoic acid
CID 131859719
1-bromo-3,7,10,11-tetramethyldodeca-2,6,10-triene
CID 54124836
N-[(2Z)-3,7-dimethylocta-2,6-dienyl]acetamide
CID 14993064
N-(2,6,10-trimethyl-14-oxopentadeca-2,6,10-trienyl)butanamide
CID 57095589
3-acetamido-N-[1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-yl]propanamide
CID 134568411
(8E,16E)-4,8,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaenoic acid
CID 58369785
2-[[[2-[[2-[(2-acetamidoacetyl)amino]acetyl]amino]acetyl]amino]methoxy]acetic acid
CID 175851403
6-[(2-acetamidoacetyl)amino]hexanoic acid
CID 24693828
(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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(2-acetamidoacetyl)amino]acetyl]amino]-3-(3,7,10,11-tetramethyldodeca-2,6,10-trienylsulfanyl)prop-2-enoic acid?
The IUPAC name of 2-[[2-[(2-acetamidoacetyl)amino]acetyl]amino]-3-(3,7,10,11-tetramethyldodeca-2,6,10-trienylsulfanyl)prop-2-enoic acid (CID 85326789) is 2-[[2-[(2-acetamidoacetyl)amino]acetyl]amino]-3-(3,7,10,11-tetramethyldodeca-2,6,10-trienylsulfanyl)prop-2-enoic acid.
What is the SMILES notation for 2-[[2-[(2-acetamidoacetyl)amino]acetyl]amino]-3-(3,7,10,11-tetramethyldodeca-2,6,10-trienylsulfanyl)prop-2-enoic acid?
The canonical SMILES for 2-[[2-[(2-acetamidoacetyl)amino]acetyl]amino]-3-(3,7,10,11-tetramethyldodeca-2,6,10-trienylsulfanyl)prop-2-enoic acid is CC(=O)NCC(=O)NCC(=O)NC(=CSCC=C(C)CCC=C(C)CCC(C)=C(C)C)C(=O)O.
What is the InChIKey of 2-[[2-[(2-acetamidoacetyl)amino]acetyl]amino]-3-(3,7,10,11-tetramethyldodeca-2,6,10-trienylsulfanyl)prop-2-enoic acid?
The InChIKey is RFYQJPOSIXYJKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39N3O5S/c1-17(2)20(5)11-10-18(3)8-7-9-19(4)12-13-34-16-22(25(32)33)28-24(31)15-27-23(30)14-26-21(6)29/h8,12,16H,7,9-11,13-15H2,1-6H3,(H,26,29)(H,27,30)(H,28,31)(H,32,33).
What are the key properties of 2-[[2-[(2-acetamidoacetyl)amino]acetyl]amino]-3-(3,7,10,11-tetramethyldodeca-2,6,10-trienylsulfanyl)prop-2-enoic acid?
2-[[2-[(2-acetamidoacetyl)amino]acetyl]amino]-3-(3,7,10,11-tetramethyldodeca-2,6,10-trienylsulfanyl)prop-2-enoic acid has a molecular weight of 493.67 g/mol, XLogP of 3.82, 15 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(2-acetamidoacetyl)amino]acetyl]amino]-3-(3,7,10,11-tetramethyldodeca-2,6,10-trienylsulfanyl)prop-2-enoic acid is sourced from PubChem (CID 85326789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).