methyl (2S)-2-[[4-(ethanethioyloxymethyl)-2-phenylbenzoyl]amino]-4-methylpentanoate

C23H27NO4S — CID 86586790

IUPACmethyl (2S)-2-[[4-(ethanethioyloxymethyl)-2-phenylbenzoyl]amino]-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)c1ccc(COC(C)=S)cc1-c1ccccc1
InChIInChI=1S/C23H27NO4S/c1-15(2)12-21(23(26)27-4)24-22(25)19-11-10-17(14-28-16(3)29)13-20(19)18-8-6-5-7-9-18/h5-11,13,15,21H,12,14H2,1-4H3,(H,24,25)/t21-/m0/s1
InChIKeyLCRTUARYNKVGHD-NRFANRHFSA-N
MW413.54 g/mol
LogP4.53
Rot. Bonds8

About methyl (2S)-2-[[4-(ethanethioyloxymethyl)-2-phenylbenzoyl]amino]-4-methylpentanoate

methyl (2S)-2-[[4-(ethanethioyloxymethyl)-2-phenylbenzoyl]amino]-4-methylpentanoate (PubChem CID 86586790) has the molecular formula C23H27NO4S and a molecular weight of 413.54 g/mol. Its IUPAC name is methyl (2S)-2-[[4-(ethanethioyloxymethyl)-2-phenylbenzoyl]amino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[4-(ethanethioyloxymethyl)-2-phenylbenzoyl]amino]-4-methylpentanoate
PubChem CID86586790
Molecular FormulaC23H27NO4S
Molecular Weight413.54 g/mol
Exact Mass413.17
IUPAC Namemethyl (2S)-2-[[4-(ethanethioyloxymethyl)-2-phenylbenzoyl]amino]-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)c1ccc(COC(C)=S)cc1-c1ccccc1
InChIInChI=1S/C23H27NO4S/c1-15(2)12-21(23(26)27-4)24-22(25)19-11-10-17(14-28-16(3)29)13-20(19)18-8-6-5-7-9-18/h5-11,13,15,21H,12,14H2,1-4H3,(H,24,25)/t21-/m0/s1
InChIKeyLCRTUARYNKVGHD-NRFANRHFSA-N
XLogP4.53
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.54
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (2S)-2-[[4-(ethanethioyloxymethyl)-2-phenylbenzoyl]amino]-4-methylpentanoate 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

[(2R)-1-[4-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]carbamoyl]-3-phenylanilino]-3-sulfanylpropan-2-yl]azanium
CID 3012116
methyl (2R)-2-[(4-bromo-2-phenylbenzoyl)amino]-3-phenylpropanoate
CID 90805913
methyl 2-[[4-[(1-methoxy-4-methyl-1-oxopentan-2-yl)carbamoyl]-2,5-bis(2-phenylethynyl)benzoyl]amino]-4-methylpentanoate
CID 102042028
methyl (2S)-2-[(2-iodobenzoyl)amino]-4-methylpentanoate
CID 1224241
methyl (2S)-4-methyl-2-[[4-[[3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-(tritylsulfanylmethyl)propyl]amino]-2-phenylbenzoyl]amino]pentanoate
CID 67601544
methyl (2S)-4-methyl-2-[[(2R)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoate
CID 7237625
benzyl (2S)-4-methyl-2-[[(2S)-4-methyl-1-oxo-1-phenylmethoxypentan-2-yl]carbamoylamino]pentanoate
CID 14842513
benzyl (2S)-2-[(4-chlorobenzoyl)amino]-4-methylpentanoate
CID 7351613
methyl 4-methyl-2-[[3,4,5-tris(phenylmethoxy)benzoyl]amino]pentanoate
CID 142728752
methyl 2-[(4-fluoro-2-methylbenzoyl)amino]-4-methylpentanoate
CID 115745150
methyl 4-methylsulfanyl-2-[[2-phenyl-4-(2-pyridin-3-ylethyl)benzoyl]amino]butanoate
CID 23436154
methyl (2S)-2-[(2-amino-5-methylbenzoyl)amino]-4-methylpentanoate
CID 103954859

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[4-(ethanethioyloxymethyl)-2-phenylbenzoyl]amino]-4-methylpentanoate?
The IUPAC name of methyl (2S)-2-[[4-(ethanethioyloxymethyl)-2-phenylbenzoyl]amino]-4-methylpentanoate (CID 86586790) is methyl (2S)-2-[[4-(ethanethioyloxymethyl)-2-phenylbenzoyl]amino]-4-methylpentanoate.
What is the SMILES notation for methyl (2S)-2-[[4-(ethanethioyloxymethyl)-2-phenylbenzoyl]amino]-4-methylpentanoate?
The canonical SMILES for methyl (2S)-2-[[4-(ethanethioyloxymethyl)-2-phenylbenzoyl]amino]-4-methylpentanoate is COC(=O)[C@H](CC(C)C)NC(=O)c1ccc(COC(C)=S)cc1-c1ccccc1.
What is the InChIKey of methyl (2S)-2-[[4-(ethanethioyloxymethyl)-2-phenylbenzoyl]amino]-4-methylpentanoate?
The InChIKey is LCRTUARYNKVGHD-NRFANRHFSA-N. The full InChI is InChI=1S/C23H27NO4S/c1-15(2)12-21(23(26)27-4)24-22(25)19-11-10-17(14-28-16(3)29)13-20(19)18-8-6-5-7-9-18/h5-11,13,15,21H,12,14H2,1-4H3,(H,24,25)/t21-/m0/s1.
What are the key properties of methyl (2S)-2-[[4-(ethanethioyloxymethyl)-2-phenylbenzoyl]amino]-4-methylpentanoate?
methyl (2S)-2-[[4-(ethanethioyloxymethyl)-2-phenylbenzoyl]amino]-4-methylpentanoate has a molecular weight of 413.54 g/mol, XLogP of 4.53, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[4-(ethanethioyloxymethyl)-2-phenylbenzoyl]amino]-4-methylpentanoate is sourced from PubChem (CID 86586790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).