S-[2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] (2S)-2-acetamido-3-phenylpropanethioate

C29H38N2O3S — CID 59902913

IUPACS-[2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] (2S)-2-acetamido-3-phenylpropanethioate
SMILESCC(=O)N[C@@H](Cc1ccccc1)C(=O)Sc1ccccc1NC(=O)C1(CCC(C)C)CCCCC1
InChIInChI=1S/C29H38N2O3S/c1-21(2)16-19-29(17-10-5-11-18-29)28(34)31-24-14-8-9-15-26(24)35-27(33)25(30-22(3)32)20-23-12-6-4-7-13-23/h4,6-9,12-15,21,25H,5,10-11,16-20H2,1-3H3,(H,30,32)(H,31,34)/t25-/m0/s1
InChIKeyHYSIQIZWVLUQLT-VWLOTQADSA-N
MW494.70 g/mol
LogP6.38
Rot. Bonds10

About S-[2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] (2S)-2-acetamido-3-phenylpropanethioate

S-[2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] (2S)-2-acetamido-3-phenylpropanethioate (PubChem CID 59902913) has the molecular formula C29H38N2O3S and a molecular weight of 494.70 g/mol. Its IUPAC name is S-[2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] (2S)-2-acetamido-3-phenylpropanethioate.

Molecular Properties

Compound NameS-[2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] (2S)-2-acetamido-3-phenylpropanethioate
PubChem CID59902913
Molecular FormulaC29H38N2O3S
Molecular Weight494.70 g/mol
Exact Mass494.26
IUPAC NameS-[2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] (2S)-2-acetamido-3-phenylpropanethioate
SMILESCC(=O)N[C@@H](Cc1ccccc1)C(=O)Sc1ccccc1NC(=O)C1(CCC(C)C)CCCCC1
InChIInChI=1S/C29H38N2O3S/c1-21(2)16-19-29(17-10-5-11-18-29)28(34)31-24-14-8-9-15-26(24)35-27(33)25(30-22(3)32)20-23-12-6-4-7-13-23/h4,6-9,12-15,21,25H,5,10-11,16-20H2,1-3H3,(H,30,32)(H,31,34)/t25-/m0/s1
InChIKeyHYSIQIZWVLUQLT-VWLOTQADSA-N
XLogP6.38
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.70
LogP ≤ 56.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze S-[2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] (2S)-2-acetamido-3-phenylpropanethioate with MolForge

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Related Compounds

S-[2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] 2-acetamidobutanethioate
CID 20736345
S-[2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] 2-phenylethanethioate
CID 157229739
S-[2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] benzenecarbothioate
CID 10364176
1-S,4-S-bis[2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] benzene-1,4-dicarbothioate
CID 22956204
1-(3-methylbutyl)-N-[2-[[2-[[1-(3-methylbutyl)cyclopentanecarbonyl]amino]phenyl]disulfanyl]phenyl]cyclopentane-1-carboxamide
CID 11955309
S-[2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] 3-phenylprop-2-enethioate
CID 74007977
S-[2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] 2,6-dimethylbenzenecarbothioate
CID 22956297
(E)-but-2-enedioic acid;S-[2-[[1-(3-methylbutyl)cyclopentanecarbonyl]amino]phenyl] 1-methylpiperidine-4-carbothioate
CID 162312897
S-[2-[[1-(2-ethyl-3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] 2-methylpropanethioate
CID 59067092
[2-[(1-methylcyclohexanecarbonyl)amino]phenyl]sulfanylformic acid
CID 166817254
S-[2-[[1-(2-ethylbutyl)cyclohexanecarbonyl]amino]phenyl] 3,3,3-trideuterio-2-(trideuteriomethyl)propanethioate
CID 76973697
S-[2-[(1-methylcyclohexanecarbonyl)amino]phenyl] 1-methylcyclohexane-1-carbothioate
CID 22956219

Frequently Asked Questions

What is the IUPAC name of S-[2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] (2S)-2-acetamido-3-phenylpropanethioate?
The IUPAC name of S-[2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] (2S)-2-acetamido-3-phenylpropanethioate (CID 59902913) is S-[2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] (2S)-2-acetamido-3-phenylpropanethioate.
What is the SMILES notation for S-[2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] (2S)-2-acetamido-3-phenylpropanethioate?
The canonical SMILES for S-[2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] (2S)-2-acetamido-3-phenylpropanethioate is CC(=O)N[C@@H](Cc1ccccc1)C(=O)Sc1ccccc1NC(=O)C1(CCC(C)C)CCCCC1.
What is the InChIKey of S-[2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] (2S)-2-acetamido-3-phenylpropanethioate?
The InChIKey is HYSIQIZWVLUQLT-VWLOTQADSA-N. The full InChI is InChI=1S/C29H38N2O3S/c1-21(2)16-19-29(17-10-5-11-18-29)28(34)31-24-14-8-9-15-26(24)35-27(33)25(30-22(3)32)20-23-12-6-4-7-13-23/h4,6-9,12-15,21,25H,5,10-11,16-20H2,1-3H3,(H,30,32)(H,31,34)/t25-/m0/s1.
What are the key properties of S-[2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] (2S)-2-acetamido-3-phenylpropanethioate?
S-[2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] (2S)-2-acetamido-3-phenylpropanethioate has a molecular weight of 494.70 g/mol, XLogP of 6.38, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] (2S)-2-acetamido-3-phenylpropanethioate is sourced from PubChem (CID 59902913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).