(2S)-4-[[3-acetylsulfanylpropyl(2-cyclohexylethyl)carbamoyl]amino]-2,3,3-trimethylbutanoic acid

C21H38N2O4S — CID 174423360

IUPAC(2S)-4-[[3-acetylsulfanylpropyl(2-cyclohexylethyl)carbamoyl]amino]-2,3,3-trimethylbutanoic acid
SMILESCC(=O)SCCCN(CCC1CCCCC1)C(=O)NCC(C)(C)[C@H](C)C(=O)O
InChIInChI=1S/C21H38N2O4S/c1-16(19(25)26)21(3,4)15-22-20(27)23(12-8-14-28-17(2)24)13-11-18-9-6-5-7-10-18/h16,18H,5-15H2,1-4H3,(H,22,27)(H,25,26)/t16-/m1/s1
InChIKeyIKZPRVGIXZWSRH-MRXNPFEDSA-N
MW414.61 g/mol
LogP4.39
Rot. Bonds11

About (2S)-4-[[3-acetylsulfanylpropyl(2-cyclohexylethyl)carbamoyl]amino]-2,3,3-trimethylbutanoic acid

(2S)-4-[[3-acetylsulfanylpropyl(2-cyclohexylethyl)carbamoyl]amino]-2,3,3-trimethylbutanoic acid (PubChem CID 174423360) has the molecular formula C21H38N2O4S and a molecular weight of 414.61 g/mol. Its IUPAC name is (2S)-4-[[3-acetylsulfanylpropyl(2-cyclohexylethyl)carbamoyl]amino]-2,3,3-trimethylbutanoic acid.

Molecular Properties

Compound Name(2S)-4-[[3-acetylsulfanylpropyl(2-cyclohexylethyl)carbamoyl]amino]-2,3,3-trimethylbutanoic acid
PubChem CID174423360
Molecular FormulaC21H38N2O4S
Molecular Weight414.61 g/mol
Exact Mass414.26
IUPAC Name(2S)-4-[[3-acetylsulfanylpropyl(2-cyclohexylethyl)carbamoyl]amino]-2,3,3-trimethylbutanoic acid
SMILESCC(=O)SCCCN(CCC1CCCCC1)C(=O)NCC(C)(C)[C@H](C)C(=O)O
InChIInChI=1S/C21H38N2O4S/c1-16(19(25)26)21(3,4)15-22-20(27)23(12-8-14-28-17(2)24)13-11-18-9-6-5-7-10-18/h16,18H,5-15H2,1-4H3,(H,22,27)(H,25,26)/t16-/m1/s1
InChIKeyIKZPRVGIXZWSRH-MRXNPFEDSA-N
XLogP4.39
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.61
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S)-4-[[3-acetylsulfanylpropyl(2-cyclohexylethyl)carbamoyl]amino]-2,3,3-trimethylbutanoic acid with MolForge

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Related Compounds

S-[2-[2-cyclohexylethyl-[[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]carbamoyl]amino]ethyl] ethanethioate
CID 59923464
S-[2-[2-cyclohexylethyl-[[1-[2-(dimethylamino)ethylamino]-1-oxopropan-2-yl]carbamoyl]amino]ethyl] ethanethioate
CID 22723283
S-[2-[2-cyclohexylethyl-[1-[2-(dimethylamino)ethylamino]ethenyl]amino]ethyl] ethanethioate
CID 142022164
1-(2-cyclohexylethyl)-3-ethyl-1-(2-hydroxyethyl)urea
CID 150984877
4-(3-acetylsulfanylpropyl)piperidine-1-carboxylic acid
CID 154017798
1-(2-cyclohexylethyl)-1-(2-hydroxyethyl)-3-(3-piperidin-1-ylpropyl)urea
CID 15541416
1-(2-cyclohexylethyl)-1-(2-hydroxyethyl)-3-[2-[(2S)-1-methylpyrrolidin-2-yl]ethyl]urea
CID 70023388
1-(2-cyclohexylethyl)-1-(3-cyclohexylpropyl)-3-(3-pyridin-4-ylpropyl)urea
CID 46911012
4-[2-cyclopentylethylcarbamoyl(propan-2-yl)amino]butanoic acid
CID 61205751
3-[4-[2-[4-cyclohexylbutyl(propylcarbamoyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22231252
S-[2-[2-cyclopentylethyl-[[(2S)-1-(10-hydroxy-5-methyl-8,12,15-trioxo-7,13,14-trioxa-2,5-diazatricyclo[8.3.2.01,6]pentadecan-2-yl)-1-oxopropan-2-yl]carbamoyl]amino]ethyl] ethanethioate
CID 139821847
[3-(3-cyclohexylpropanoyloxy)-2-(3-cyclohexylpropanoyloxymethyl)propyl] 4-[[4-[3-(3-cyclohexylpropanoyloxy)-2-(3-cyclohexylpropanoyloxymethyl)propoxy]-4-oxobutyl]-[3-(dimethylamino)propylsulfanylcarbonyl]amino]butanoate
CID 172522266

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[[3-acetylsulfanylpropyl(2-cyclohexylethyl)carbamoyl]amino]-2,3,3-trimethylbutanoic acid?
The IUPAC name of (2S)-4-[[3-acetylsulfanylpropyl(2-cyclohexylethyl)carbamoyl]amino]-2,3,3-trimethylbutanoic acid (CID 174423360) is (2S)-4-[[3-acetylsulfanylpropyl(2-cyclohexylethyl)carbamoyl]amino]-2,3,3-trimethylbutanoic acid.
What is the SMILES notation for (2S)-4-[[3-acetylsulfanylpropyl(2-cyclohexylethyl)carbamoyl]amino]-2,3,3-trimethylbutanoic acid?
The canonical SMILES for (2S)-4-[[3-acetylsulfanylpropyl(2-cyclohexylethyl)carbamoyl]amino]-2,3,3-trimethylbutanoic acid is CC(=O)SCCCN(CCC1CCCCC1)C(=O)NCC(C)(C)[C@H](C)C(=O)O.
What is the InChIKey of (2S)-4-[[3-acetylsulfanylpropyl(2-cyclohexylethyl)carbamoyl]amino]-2,3,3-trimethylbutanoic acid?
The InChIKey is IKZPRVGIXZWSRH-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H38N2O4S/c1-16(19(25)26)21(3,4)15-22-20(27)23(12-8-14-28-17(2)24)13-11-18-9-6-5-7-10-18/h16,18H,5-15H2,1-4H3,(H,22,27)(H,25,26)/t16-/m1/s1.
What are the key properties of (2S)-4-[[3-acetylsulfanylpropyl(2-cyclohexylethyl)carbamoyl]amino]-2,3,3-trimethylbutanoic acid?
(2S)-4-[[3-acetylsulfanylpropyl(2-cyclohexylethyl)carbamoyl]amino]-2,3,3-trimethylbutanoic acid has a molecular weight of 414.61 g/mol, XLogP of 4.39, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[[3-acetylsulfanylpropyl(2-cyclohexylethyl)carbamoyl]amino]-2,3,3-trimethylbutanoic acid is sourced from PubChem (CID 174423360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).