4-[[(2R)-4-amino-3-oxo-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbutan-2-yl]amino]-2-methyl-4-oxobutanoic acid

C24H40N2O4S — CID 158959642

IUPAC4-[[(2R)-4-amino-3-oxo-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbutan-2-yl]amino]-2-methyl-4-oxobutanoic acid
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CSC[C@H](NC(=O)CC(C)C(=O)O)C(=O)CN
InChIInChI=1S/C24H40N2O4S/c1-17(2)8-6-9-18(3)10-7-11-19(4)12-13-31-16-21(22(27)15-25)26-23(28)14-20(5)24(29)30/h8,10,12,20-21H,6-7,9,11,13-16,25H2,1-5H3,(H,26,28)(H,29,30)/b18-10+,19-12+/t20?,21-/m0/s1
InChIKeyNDTHWNNGMQACJH-SJJIXCAXSA-N
MW452.66 g/mol
LogP4.26
Rot. Bonds16

About 4-[[(2R)-4-amino-3-oxo-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbutan-2-yl]amino]-2-methyl-4-oxobutanoic acid

4-[[(2R)-4-amino-3-oxo-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbutan-2-yl]amino]-2-methyl-4-oxobutanoic acid (PubChem CID 158959642) has the molecular formula C24H40N2O4S and a molecular weight of 452.66 g/mol. Its IUPAC name is 4-[[(2R)-4-amino-3-oxo-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbutan-2-yl]amino]-2-methyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[(2R)-4-amino-3-oxo-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbutan-2-yl]amino]-2-methyl-4-oxobutanoic acid
PubChem CID158959642
Molecular FormulaC24H40N2O4S
Molecular Weight452.66 g/mol
Exact Mass452.27
IUPAC Name4-[[(2R)-4-amino-3-oxo-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbutan-2-yl]amino]-2-methyl-4-oxobutanoic acid
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CSC[C@H](NC(=O)CC(C)C(=O)O)C(=O)CN
InChIInChI=1S/C24H40N2O4S/c1-17(2)8-6-9-18(3)10-7-11-19(4)12-13-31-16-21(22(27)15-25)26-23(28)14-20(5)24(29)30/h8,10,12,20-21H,6-7,9,11,13-16,25H2,1-5H3,(H,26,28)(H,29,30)/b18-10+,19-12+/t20?,21-/m0/s1
InChIKeyNDTHWNNGMQACJH-SJJIXCAXSA-N
XLogP4.26
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.66
LogP ≤ 54.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[[(2R)-4-amino-3-oxo-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbutan-2-yl]amino]-2-methyl-4-oxobutanoic 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

4-[[(2R)-4-amino-3-oxo-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbutan-2-yl]amino]-3-methyl-4-oxobutanoic acid
CID 158777238
4-[[(2R)-4-amino-3-oxo-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbutan-2-yl]amino]-4-oxo-2-phenylbutanoic acid
CID 149080973
(2R)-2-[(5-amino-4-methyl-5-oxopentanoyl)amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid
CID 130368694
(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)-4-[[(1R)-1-carboxy-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylethyl]amino]-2-(ethylcarbamoylamino)-4-oxobutanoic acid
CID 87525455
(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-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)ethyl]amino]-2-methylidene-4-oxobutanoic acid
CID 91250945
calcium bis(4-[[(1R)-1-carboxy-2-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)ethyl]amino]-4-oxobutanoate)
CID 173080485
2-(oxaldehydoylamino)-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid
CID 134568509
(3R)-4-[[1-hydrazinyl-1-oxo-3-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propan-2-yl]amino]-3-methyl-4-oxobutanoic acid
CID 87525905

Frequently Asked Questions

What is the IUPAC name of 4-[[(2R)-4-amino-3-oxo-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbutan-2-yl]amino]-2-methyl-4-oxobutanoic acid?
The IUPAC name of 4-[[(2R)-4-amino-3-oxo-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbutan-2-yl]amino]-2-methyl-4-oxobutanoic acid (CID 158959642) is 4-[[(2R)-4-amino-3-oxo-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbutan-2-yl]amino]-2-methyl-4-oxobutanoic acid.
What is the SMILES notation for 4-[[(2R)-4-amino-3-oxo-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbutan-2-yl]amino]-2-methyl-4-oxobutanoic acid?
The canonical SMILES for 4-[[(2R)-4-amino-3-oxo-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbutan-2-yl]amino]-2-methyl-4-oxobutanoic acid is CC(C)=CCC/C(C)=C/CC/C(C)=C/CSC[C@H](NC(=O)CC(C)C(=O)O)C(=O)CN.
What is the InChIKey of 4-[[(2R)-4-amino-3-oxo-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbutan-2-yl]amino]-2-methyl-4-oxobutanoic acid?
The InChIKey is NDTHWNNGMQACJH-SJJIXCAXSA-N. The full InChI is InChI=1S/C24H40N2O4S/c1-17(2)8-6-9-18(3)10-7-11-19(4)12-13-31-16-21(22(27)15-25)26-23(28)14-20(5)24(29)30/h8,10,12,20-21H,6-7,9,11,13-16,25H2,1-5H3,(H,26,28)(H,29,30)/b18-10+,19-12+/t20?,21-/m0/s1.
What are the key properties of 4-[[(2R)-4-amino-3-oxo-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbutan-2-yl]amino]-2-methyl-4-oxobutanoic acid?
4-[[(2R)-4-amino-3-oxo-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbutan-2-yl]amino]-2-methyl-4-oxobutanoic acid has a molecular weight of 452.66 g/mol, XLogP of 4.26, 16 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2R)-4-amino-3-oxo-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbutan-2-yl]amino]-2-methyl-4-oxobutanoic acid is sourced from PubChem (CID 158959642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).