(3R)-4-[[1-hydrazinyl-1-oxo-3-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propan-2-yl]amino]-3-methyl-4-oxobutanoic acid

C23H39N3O4S — CID 87525905

IUPAC(3R)-4-[[1-hydrazinyl-1-oxo-3-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propan-2-yl]amino]-3-methyl-4-oxobutanoic acid
SMILESCC(C)=CCCC(C)=CCCC(C)=CCSCC(NC(=O)[C@H](C)CC(=O)O)C(=O)NN
InChIInChI=1S/C23H39N3O4S/c1-16(2)8-6-9-17(3)10-7-11-18(4)12-13-31-15-20(23(30)26-24)25-22(29)19(5)14-21(27)28/h8,10,12,19-20H,6-7,9,11,13-15,24H2,1-5H3,(H,25,29)(H,26,30)(H,27,28)/t19-,20?/m1/s1
InChIKeyGIBJYYZMVSWYDQ-FIWHBWSRSA-N
MW453.65 g/mol
LogP3.72
Rot. Bonds15

About (3R)-4-[[1-hydrazinyl-1-oxo-3-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propan-2-yl]amino]-3-methyl-4-oxobutanoic acid

(3R)-4-[[1-hydrazinyl-1-oxo-3-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propan-2-yl]amino]-3-methyl-4-oxobutanoic acid (PubChem CID 87525905) has the molecular formula C23H39N3O4S and a molecular weight of 453.65 g/mol. Its IUPAC name is (3R)-4-[[1-hydrazinyl-1-oxo-3-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propan-2-yl]amino]-3-methyl-4-oxobutanoic acid.

Molecular Properties

Compound Name(3R)-4-[[1-hydrazinyl-1-oxo-3-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propan-2-yl]amino]-3-methyl-4-oxobutanoic acid
PubChem CID87525905
Molecular FormulaC23H39N3O4S
Molecular Weight453.65 g/mol
Exact Mass453.27
IUPAC Name(3R)-4-[[1-hydrazinyl-1-oxo-3-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propan-2-yl]amino]-3-methyl-4-oxobutanoic acid
SMILESCC(C)=CCCC(C)=CCCC(C)=CCSCC(NC(=O)[C@H](C)CC(=O)O)C(=O)NN
InChIInChI=1S/C23H39N3O4S/c1-16(2)8-6-9-17(3)10-7-11-18(4)12-13-31-15-20(23(30)26-24)25-22(29)19(5)14-21(27)28/h8,10,12,19-20H,6-7,9,11,13-15,24H2,1-5H3,(H,25,29)(H,26,30)(H,27,28)/t19-,20?/m1/s1
InChIKeyGIBJYYZMVSWYDQ-FIWHBWSRSA-N
XLogP3.72
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.65
LogP ≤ 53.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (3R)-4-[[1-hydrazinyl-1-oxo-3-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propan-2-yl]amino]-3-methyl-4-oxobutanoic acid with MolForge

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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
(2R,3S)-2-acetamido-N-[(2R)-1-hydrazinyl-1-oxo-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-yl]-3-methylpentanamide
CID 87525692
N'-[1-hydrazinyl-1-oxo-3-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propan-2-yl]butanediamide
CID 75148727
(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)-2-[[(3S)-2-[acetyl(methyl)amino]-3-methylpentanoyl]amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid
CID 130368693
N-[(2R)-1-(2-acetylhydrazinyl)-1-oxo-3-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propan-2-yl]acetamide
CID 90697724
(2R)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-3-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propanoic acid
CID 123262665
2-[(2-acetamido-3-hydroxypropanoyl)amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid
CID 87295335
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-[[(2S)-2-acetamidobutanoyl]amino]-3-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propanoic acid
CID 173099347
(2R)-2-[(5-amino-4-methyl-5-oxopentanoyl)amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid
CID 130368694

Frequently Asked Questions

What is the IUPAC name of (3R)-4-[[1-hydrazinyl-1-oxo-3-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propan-2-yl]amino]-3-methyl-4-oxobutanoic acid?
The IUPAC name of (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) is (3R)-4-[[1-hydrazinyl-1-oxo-3-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propan-2-yl]amino]-3-methyl-4-oxobutanoic acid.
What is the SMILES notation for (3R)-4-[[1-hydrazinyl-1-oxo-3-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propan-2-yl]amino]-3-methyl-4-oxobutanoic acid?
The canonical SMILES for (3R)-4-[[1-hydrazinyl-1-oxo-3-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propan-2-yl]amino]-3-methyl-4-oxobutanoic acid is CC(C)=CCCC(C)=CCCC(C)=CCSCC(NC(=O)[C@H](C)CC(=O)O)C(=O)NN.
What is the InChIKey of (3R)-4-[[1-hydrazinyl-1-oxo-3-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propan-2-yl]amino]-3-methyl-4-oxobutanoic acid?
The InChIKey is GIBJYYZMVSWYDQ-FIWHBWSRSA-N. The full InChI is InChI=1S/C23H39N3O4S/c1-16(2)8-6-9-17(3)10-7-11-18(4)12-13-31-15-20(23(30)26-24)25-22(29)19(5)14-21(27)28/h8,10,12,19-20H,6-7,9,11,13-15,24H2,1-5H3,(H,25,29)(H,26,30)(H,27,28)/t19-,20?/m1/s1.
What are the key properties of (3R)-4-[[1-hydrazinyl-1-oxo-3-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propan-2-yl]amino]-3-methyl-4-oxobutanoic acid?
(3R)-4-[[1-hydrazinyl-1-oxo-3-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propan-2-yl]amino]-3-methyl-4-oxobutanoic acid has a molecular weight of 453.65 g/mol, XLogP of 3.72, 15 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-[[1-hydrazinyl-1-oxo-3-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propan-2-yl]amino]-3-methyl-4-oxobutanoic acid is sourced from PubChem (CID 87525905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).