methyl 3-hydroxy-2-(3-phenylsulfanylpropanoylamino)propanoate

C13H17NO4S — CID 43405741

IUPACmethyl 3-hydroxy-2-(3-phenylsulfanylpropanoylamino)propanoate
SMILESCOC(=O)C(CO)NC(=O)CCSc1ccccc1
InChIInChI=1S/C13H17NO4S/c1-18-13(17)11(9-15)14-12(16)7-8-19-10-5-3-2-4-6-10/h2-6,11,15H,7-9H2,1H3,(H,14,16)
InChIKeyKDALHUAGBTWGHX-UHFFFAOYSA-N
MW283.35 g/mol
LogP0.82
Rot. Bonds7

About methyl 3-hydroxy-2-(3-phenylsulfanylpropanoylamino)propanoate

methyl 3-hydroxy-2-(3-phenylsulfanylpropanoylamino)propanoate (PubChem CID 43405741) has the molecular formula C13H17NO4S and a molecular weight of 283.35 g/mol. Its IUPAC name is methyl 3-hydroxy-2-(3-phenylsulfanylpropanoylamino)propanoate.

Molecular Properties

Compound Namemethyl 3-hydroxy-2-(3-phenylsulfanylpropanoylamino)propanoate
PubChem CID43405741
Molecular FormulaC13H17NO4S
Molecular Weight283.35 g/mol
Exact Mass283.09
IUPAC Namemethyl 3-hydroxy-2-(3-phenylsulfanylpropanoylamino)propanoate
SMILESCOC(=O)C(CO)NC(=O)CCSc1ccccc1
InChIInChI=1S/C13H17NO4S/c1-18-13(17)11(9-15)14-12(16)7-8-19-10-5-3-2-4-6-10/h2-6,11,15H,7-9H2,1H3,(H,14,16)
InChIKeyKDALHUAGBTWGHX-UHFFFAOYSA-N
XLogP0.82
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 3-hydroxy-2-(3-phenylsulfanylpropanoylamino)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

N-(1,3-dihydroxypropan-2-yl)-3-phenylsulfanylpropanamide
CID 65315150
methyl 3-hydroxy-2-(3-phenylpropanoylamino)propanoate
CID 19957018
N-(1-hydroxybutan-2-yl)-3-phenylsulfanylpropanamide
CID 43390276
N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-3-phenylsulfanylpropanamide
CID 79253088
N-[(1S)-2-hydroxy-1-phenylethyl]-3-phenylsulfanylpropanamide
CID 103944973
(2R)-4-methyl-2-(3-phenylsulfanylpropanoylamino)pentanoic acid
CID 78975535
(2S)-3-hydroxy-2-[3-(4-methylphenyl)sulfanylpropanoylamino]propanoic acid
CID 61151903
diethyl 2-(3-phenylsulfanylpropanoylamino)pentanedioate
CID 45355295
N-(1-hydroxy-4-methylpentan-2-yl)-3-phenylsulfanylpropanamide
CID 61246212
methyl 2-(4-phenylsulfanylbutanoylamino)propanoate
CID 60638193
N-[(2S)-3-methylbutan-2-yl]-3-phenylsulfanylpropanamide
CID 94665540
methyl (2S)-2-[[2-(4-bromophenyl)sulfanylacetyl]amino]-3-hydroxypropanoate
CID 9277750

Frequently Asked Questions

What is the IUPAC name of methyl 3-hydroxy-2-(3-phenylsulfanylpropanoylamino)propanoate?
The IUPAC name of methyl 3-hydroxy-2-(3-phenylsulfanylpropanoylamino)propanoate (CID 43405741) is methyl 3-hydroxy-2-(3-phenylsulfanylpropanoylamino)propanoate.
What is the SMILES notation for methyl 3-hydroxy-2-(3-phenylsulfanylpropanoylamino)propanoate?
The canonical SMILES for methyl 3-hydroxy-2-(3-phenylsulfanylpropanoylamino)propanoate is COC(=O)C(CO)NC(=O)CCSc1ccccc1.
What is the InChIKey of methyl 3-hydroxy-2-(3-phenylsulfanylpropanoylamino)propanoate?
The InChIKey is KDALHUAGBTWGHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4S/c1-18-13(17)11(9-15)14-12(16)7-8-19-10-5-3-2-4-6-10/h2-6,11,15H,7-9H2,1H3,(H,14,16).
What are the key properties of methyl 3-hydroxy-2-(3-phenylsulfanylpropanoylamino)propanoate?
methyl 3-hydroxy-2-(3-phenylsulfanylpropanoylamino)propanoate has a molecular weight of 283.35 g/mol, XLogP of 0.82, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-hydroxy-2-(3-phenylsulfanylpropanoylamino)propanoate is sourced from PubChem (CID 43405741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).