2-[[[carboxymethyl(methyl)amino]-(cyanoamino)methylidene]amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid

C23H36N4O4S — CID 135232015

IUPAC2-[[[carboxymethyl(methyl)amino]-(cyanoamino)methylidene]amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CSCC(/N=C(\NC#N)N(C)CC(=O)O)C(=O)O
InChIInChI=1S/C23H36N4O4S/c1-17(2)8-6-9-18(3)10-7-11-19(4)12-13-32-15-20(22(30)31)26-23(25-16-24)27(5)14-21(28)29/h8,10,12,20H,6-7,9,11,13-15H2,1-5H3,(H,25,26)(H,28,29)(H,30,31)/b18-10+,19-12+
InChIKeyHKNJMAPNQVYCSO-UBIAKTOFSA-N
MW464.63 g/mol
LogP4.04
Rot. Bonds14

About 2-[[[carboxymethyl(methyl)amino]-(cyanoamino)methylidene]amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid

2-[[[carboxymethyl(methyl)amino]-(cyanoamino)methylidene]amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid (PubChem CID 135232015) has the molecular formula C23H36N4O4S and a molecular weight of 464.63 g/mol. Its IUPAC name is 2-[[[carboxymethyl(methyl)amino]-(cyanoamino)methylidene]amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name2-[[[carboxymethyl(methyl)amino]-(cyanoamino)methylidene]amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid
PubChem CID135232015
Molecular FormulaC23H36N4O4S
Molecular Weight464.63 g/mol
Exact Mass464.25
IUPAC Name2-[[[carboxymethyl(methyl)amino]-(cyanoamino)methylidene]amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CSCC(/N=C(\NC#N)N(C)CC(=O)O)C(=O)O
InChIInChI=1S/C23H36N4O4S/c1-17(2)8-6-9-18(3)10-7-11-19(4)12-13-32-15-20(22(30)31)26-23(25-16-24)27(5)14-21(28)29/h8,10,12,20H,6-7,9,11,13-15H2,1-5H3,(H,25,26)(H,28,29)(H,30,31)/b18-10+,19-12+
InChIKeyHKNJMAPNQVYCSO-UBIAKTOFSA-N
XLogP4.04
TPSA126.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.63
LogP ≤ 54.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 2-[[[carboxymethyl(methyl)amino]-(cyanoamino)methylidene]amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(1-aminoethylideneamino)-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]sulfanylpropanoic acid
CID 58167730
(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
4-[[(1R)-1-carboxy-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylethyl]amino]pent-4-enoic acid
CID 88943883
(2R)-2-(carboxymethylsulfonylamino)-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid
CID 46207834
2-[[(1R)-1-carboxy-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylethyl]amino]-4-oxobutanoic acid
CID 153323969
(2R)-2-[[(3S)-2-[acetyl(methyl)amino]-3-methylpentanoyl]amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid
CID 130368693
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-(cyclopropylsulfonylamino)-3-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propanoic acid
CID 68636770
(2E)-5-methyl-N-[1-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]sulfanylpropan-2-yl]hexa-2,4-dien-2-amine
CID 143849763
(2R)-2-(1-adamantylamino)-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid
CID 69435866

Frequently Asked Questions

What is the IUPAC name of 2-[[[carboxymethyl(methyl)amino]-(cyanoamino)methylidene]amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid?
The IUPAC name of 2-[[[carboxymethyl(methyl)amino]-(cyanoamino)methylidene]amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid (CID 135232015) is 2-[[[carboxymethyl(methyl)amino]-(cyanoamino)methylidene]amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid.
What is the SMILES notation for 2-[[[carboxymethyl(methyl)amino]-(cyanoamino)methylidene]amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid?
The canonical SMILES for 2-[[[carboxymethyl(methyl)amino]-(cyanoamino)methylidene]amino]-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(/N=C(\NC#N)N(C)CC(=O)O)C(=O)O.
What is the InChIKey of 2-[[[carboxymethyl(methyl)amino]-(cyanoamino)methylidene]amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid?
The InChIKey is HKNJMAPNQVYCSO-UBIAKTOFSA-N. The full InChI is InChI=1S/C23H36N4O4S/c1-17(2)8-6-9-18(3)10-7-11-19(4)12-13-32-15-20(22(30)31)26-23(25-16-24)27(5)14-21(28)29/h8,10,12,20H,6-7,9,11,13-15H2,1-5H3,(H,25,26)(H,28,29)(H,30,31)/b18-10+,19-12+.
What are the key properties of 2-[[[carboxymethyl(methyl)amino]-(cyanoamino)methylidene]amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid?
2-[[[carboxymethyl(methyl)amino]-(cyanoamino)methylidene]amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid has a molecular weight of 464.63 g/mol, XLogP of 4.04, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[carboxymethyl(methyl)amino]-(cyanoamino)methylidene]amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid is sourced from PubChem (CID 135232015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).