O-methyl 2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanethioate

C17H25NO4S — CID 142647876

IUPACO-methyl 2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanethioate
SMILESCOC(=S)C(O)C(CCc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C17H25NO4S/c1-17(2,3)22-16(20)18-13(14(19)15(23)21-4)11-10-12-8-6-5-7-9-12/h5-9,13-14,19H,10-11H2,1-4H3,(H,18,20)
InChIKeyUXNCHAOPHKAHCH-UHFFFAOYSA-N
MW339.46 g/mol
LogP2.85
Rot. Bonds6

About O-methyl 2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanethioate

O-methyl 2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanethioate (PubChem CID 142647876) has the molecular formula C17H25NO4S and a molecular weight of 339.46 g/mol. Its IUPAC name is O-methyl 2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanethioate.

Molecular Properties

Compound NameO-methyl 2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanethioate
PubChem CID142647876
Molecular FormulaC17H25NO4S
Molecular Weight339.46 g/mol
Exact Mass339.15
IUPAC NameO-methyl 2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanethioate
SMILESCOC(=S)C(O)C(CCc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C17H25NO4S/c1-17(2,3)22-16(20)18-13(14(19)15(23)21-4)11-10-12-8-6-5-7-9-12/h5-9,13-14,19H,10-11H2,1-4H3,(H,18,20)
InChIKeyUXNCHAOPHKAHCH-UHFFFAOYSA-N
XLogP2.85
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.46
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze O-methyl 2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanethioate 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

methyl (2S,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoate
CID 139813710
tert-butyl N-[(2S,3R)-2-hydroxy-1-[[(2S,3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]-5-phenylpentan-3-yl]carbamate
CID 5327517
3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoic acid
CID 71245585
tert-butyl N-[(2S)-1-(tert-butylamino)-1-oxo-4-phenylbutan-2-yl]carbamate
CID 90371301
tert-butyl N-[(2S)-1-(benzylamino)-2-hydroxy-1-oxoheptan-3-yl]carbamate
CID 118389568
tert-butyl N-[(2S)-1-oxo-1-(2-phenylethylamino)propan-2-yl]carbamate
CID 14136105
tert-butyl N-[1-(hydroxyamino)-1-oxo-4-phenylbutan-2-yl]carbamate
CID 74947129
tert-butyl N-[1-[2-(hydroxymethyl)phenyl]-5-phenylpentan-3-yl]carbamate
CID 140983151
tert-butyl N-[(2S)-5-phenylpentan-2-yl]carbamate
CID 174720496
tert-butyl N-[(2S,3R)-4,4-difluoro-3-hydroxy-1,6-diphenylhexan-2-yl]carbamate
CID 22846097
tert-butyl N-[(3R)-5-methyl-1-phenylhexan-3-yl]carbamate
CID 102586940
tert-butyl N-[(2S,3S)-3-hydroxy-6-phenylhexan-2-yl]carbamate
CID 10891701

Frequently Asked Questions

What is the IUPAC name of O-methyl 2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanethioate?
The IUPAC name of O-methyl 2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanethioate (CID 142647876) is O-methyl 2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanethioate.
What is the SMILES notation for O-methyl 2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanethioate?
The canonical SMILES for O-methyl 2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanethioate is COC(=S)C(O)C(CCc1ccccc1)NC(=O)OC(C)(C)C.
What is the InChIKey of O-methyl 2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanethioate?
The InChIKey is UXNCHAOPHKAHCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO4S/c1-17(2,3)22-16(20)18-13(14(19)15(23)21-4)11-10-12-8-6-5-7-9-12/h5-9,13-14,19H,10-11H2,1-4H3,(H,18,20).
What are the key properties of O-methyl 2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanethioate?
O-methyl 2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanethioate has a molecular weight of 339.46 g/mol, XLogP of 2.85, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for O-methyl 2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanethioate is sourced from PubChem (CID 142647876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).