methyl 2-acetyl-3-(benzenecarbonothioylamino)-4-methylpentanoate

C16H21NO3S — CID 44890688

IUPACmethyl 2-acetyl-3-(benzenecarbonothioylamino)-4-methylpentanoate
SMILESCOC(=O)C(C(C)=O)C(NC(=S)c1ccccc1)C(C)C
InChIInChI=1S/C16H21NO3S/c1-10(2)14(13(11(3)18)16(19)20-4)17-15(21)12-8-6-5-7-9-12/h5-10,13-14H,1-4H3,(H,17,21)
InChIKeyHACFVBODBZPYNN-UHFFFAOYSA-N
MW307.42 g/mol
LogP2.35
Rot. Bonds6

About methyl 2-acetyl-3-(benzenecarbonothioylamino)-4-methylpentanoate

methyl 2-acetyl-3-(benzenecarbonothioylamino)-4-methylpentanoate (PubChem CID 44890688) has the molecular formula C16H21NO3S and a molecular weight of 307.42 g/mol. Its IUPAC name is methyl 2-acetyl-3-(benzenecarbonothioylamino)-4-methylpentanoate.

Molecular Properties

Compound Namemethyl 2-acetyl-3-(benzenecarbonothioylamino)-4-methylpentanoate
PubChem CID44890688
Molecular FormulaC16H21NO3S
Molecular Weight307.42 g/mol
Exact Mass307.12
IUPAC Namemethyl 2-acetyl-3-(benzenecarbonothioylamino)-4-methylpentanoate
SMILESCOC(=O)C(C(C)=O)C(NC(=S)c1ccccc1)C(C)C
InChIInChI=1S/C16H21NO3S/c1-10(2)14(13(11(3)18)16(19)20-4)17-15(21)12-8-6-5-7-9-12/h5-10,13-14H,1-4H3,(H,17,21)
InChIKeyHACFVBODBZPYNN-UHFFFAOYSA-N
XLogP2.35
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-(benzenecarbonothioylamino)-N-[1-oxo-1-(3-oxobutan-2-ylamino)propan-2-yl]propanamide
CID 174330576
methyl 2-(benzenecarbonothioylamino)-2-[2-[1-(benzenecarbonothioylamino)-2-methoxy-2-oxoethyl]-4,5-dimethoxyphenyl]acetate
CID 23257111
methyl 2-acetyl-3-phenylbutanoate
CID 12561390
methyl (2S)-2-benzamidopropanoate
CID 6364617
methyl 2-[hydroxy(phenyl)methyl]-3-oxobutanoate
CID 102026591
dimethyl 2-acetyl-3-phenylbutanedioate
CID 67244265
N-[(2S)-1-methoxy-3-methylbutan-2-yl]benzenecarbothioamide
CID 11368391
methyl 2-(benzenecarbonothioylsulfanyl)propanoate
CID 86274493
methyl (2S)-2-[[(2R)-2-benzamido-3-methylbutanoyl]amino]-3-methylbutanoate
CID 2208900
diethyl 2-acetyl-3-[N-(benzenecarbonothioylamino)-C-methylcarbonimidoyl]butanedioate
CID 171138434
methoxycarbonyl 2-methyl-3-oxo-3-phenylpropanoate
CID 174535402
N-[(2S)-1-amino-1-oxopropan-2-yl]benzamide
CID 12859609

Frequently Asked Questions

What is the IUPAC name of methyl 2-acetyl-3-(benzenecarbonothioylamino)-4-methylpentanoate?
The IUPAC name of methyl 2-acetyl-3-(benzenecarbonothioylamino)-4-methylpentanoate (CID 44890688) is methyl 2-acetyl-3-(benzenecarbonothioylamino)-4-methylpentanoate.
What is the SMILES notation for methyl 2-acetyl-3-(benzenecarbonothioylamino)-4-methylpentanoate?
The canonical SMILES for methyl 2-acetyl-3-(benzenecarbonothioylamino)-4-methylpentanoate is COC(=O)C(C(C)=O)C(NC(=S)c1ccccc1)C(C)C.
What is the InChIKey of methyl 2-acetyl-3-(benzenecarbonothioylamino)-4-methylpentanoate?
The InChIKey is HACFVBODBZPYNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3S/c1-10(2)14(13(11(3)18)16(19)20-4)17-15(21)12-8-6-5-7-9-12/h5-10,13-14H,1-4H3,(H,17,21).
What are the key properties of methyl 2-acetyl-3-(benzenecarbonothioylamino)-4-methylpentanoate?
methyl 2-acetyl-3-(benzenecarbonothioylamino)-4-methylpentanoate has a molecular weight of 307.42 g/mol, XLogP of 2.35, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-acetyl-3-(benzenecarbonothioylamino)-4-methylpentanoate is sourced from PubChem (CID 44890688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).