methyl (2S)-3-hydroxy-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanethioyl]amino]propanoate

C21H24N2O5S — CID 10927865

IUPACmethyl (2S)-3-hydroxy-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanethioyl]amino]propanoate
SMILESCOC(=O)[C@H](CO)NC(=S)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C21H24N2O5S/c1-27-20(25)18(13-24)22-19(29)17(12-15-8-4-2-5-9-15)23-21(26)28-14-16-10-6-3-7-11-16/h2-11,17-18,24H,12-14H2,1H3,(H,22,29)(H,23,26)/t17-,18-/m0/s1
InChIKeyJACTUOHTMRLUKA-ROUUACIJSA-N
MW416.50 g/mol
LogP1.98
Rot. Bonds9

About methyl (2S)-3-hydroxy-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanethioyl]amino]propanoate

methyl (2S)-3-hydroxy-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanethioyl]amino]propanoate (PubChem CID 10927865) has the molecular formula C21H24N2O5S and a molecular weight of 416.50 g/mol. Its IUPAC name is methyl (2S)-3-hydroxy-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanethioyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-hydroxy-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanethioyl]amino]propanoate
PubChem CID10927865
Molecular FormulaC21H24N2O5S
Molecular Weight416.50 g/mol
Exact Mass416.14
IUPAC Namemethyl (2S)-3-hydroxy-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanethioyl]amino]propanoate
SMILESCOC(=O)[C@H](CO)NC(=S)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C21H24N2O5S/c1-27-20(25)18(13-24)22-19(29)17(12-15-8-4-2-5-9-15)23-21(26)28-14-16-10-6-3-7-11-16/h2-11,17-18,24H,12-14H2,1H3,(H,22,29)(H,23,26)/t17-,18-/m0/s1
InChIKeyJACTUOHTMRLUKA-ROUUACIJSA-N
XLogP1.98
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (2S)-3-hydroxy-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanethioyl]amino]propanoate 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)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoate
CID 6999535
methyl 3-[4-(hydroxymethyl)phenyl]-2-(phenylmethoxycarbonylamino)propanoate
CID 67401665
methyl 3-phenyl-2-[(4-phenylphenyl)methoxycarbonylamino]propanoate
CID 12990920
benzyl 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 4283517
methyl 3-(4-ethylphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 59585305
methyl 3-(4-aminophenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 118308465
methyl 3-hydroxy-2-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoate
CID 4100748
methyl (2R)-3-hydroxy-2-[[(2R)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 23250973
benzyl N-[(2R)-3-oxo-1-phenylbutan-2-yl]carbamate
CID 5289617
methyl 2-(phenylmethoxycarbonylamino)butanoate
CID 562283
(2R)-2-[[(2R)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoic acid
CID 78319243
benzyl 2-(ethoxycarbonylamino)-3-hydroxypropanoate;hydrate
CID 174458411

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-hydroxy-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanethioyl]amino]propanoate?
The IUPAC name of methyl (2S)-3-hydroxy-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanethioyl]amino]propanoate (CID 10927865) is methyl (2S)-3-hydroxy-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanethioyl]amino]propanoate.
What is the SMILES notation for methyl (2S)-3-hydroxy-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanethioyl]amino]propanoate?
The canonical SMILES for methyl (2S)-3-hydroxy-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanethioyl]amino]propanoate is COC(=O)[C@H](CO)NC(=S)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1.
What is the InChIKey of methyl (2S)-3-hydroxy-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanethioyl]amino]propanoate?
The InChIKey is JACTUOHTMRLUKA-ROUUACIJSA-N. The full InChI is InChI=1S/C21H24N2O5S/c1-27-20(25)18(13-24)22-19(29)17(12-15-8-4-2-5-9-15)23-21(26)28-14-16-10-6-3-7-11-16/h2-11,17-18,24H,12-14H2,1H3,(H,22,29)(H,23,26)/t17-,18-/m0/s1.
What are the key properties of methyl (2S)-3-hydroxy-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanethioyl]amino]propanoate?
methyl (2S)-3-hydroxy-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanethioyl]amino]propanoate has a molecular weight of 416.50 g/mol, XLogP of 1.98, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-hydroxy-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanethioyl]amino]propanoate is sourced from PubChem (CID 10927865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).