methyl (2S)-2-[3-(4-methylphenyl)sulfonylpropanoylamino]-3-phenylpropanoate

C20H23NO5S — CID 9375743

IUPACmethyl (2S)-2-[3-(4-methylphenyl)sulfonylpropanoylamino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)CCS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C20H23NO5S/c1-15-8-10-17(11-9-15)27(24,25)13-12-19(22)21-18(20(23)26-2)14-16-6-4-3-5-7-16/h3-11,18H,12-14H2,1-2H3,(H,21,22)/t18-/m0/s1
InChIKeyJIYXRIAGKNMXFD-SFHVURJKSA-N
MW389.47 g/mol
LogP2.06
Rot. Bonds8

About methyl (2S)-2-[3-(4-methylphenyl)sulfonylpropanoylamino]-3-phenylpropanoate

methyl (2S)-2-[3-(4-methylphenyl)sulfonylpropanoylamino]-3-phenylpropanoate (PubChem CID 9375743) has the molecular formula C20H23NO5S and a molecular weight of 389.47 g/mol. Its IUPAC name is methyl (2S)-2-[3-(4-methylphenyl)sulfonylpropanoylamino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[3-(4-methylphenyl)sulfonylpropanoylamino]-3-phenylpropanoate
PubChem CID9375743
Molecular FormulaC20H23NO5S
Molecular Weight389.47 g/mol
Exact Mass389.13
IUPAC Namemethyl (2S)-2-[3-(4-methylphenyl)sulfonylpropanoylamino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)CCS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C20H23NO5S/c1-15-8-10-17(11-9-15)27(24,25)13-12-19(22)21-18(20(23)26-2)14-16-6-4-3-5-7-16/h3-11,18H,12-14H2,1-2H3,(H,21,22)/t18-/m0/s1
InChIKeyJIYXRIAGKNMXFD-SFHVURJKSA-N
XLogP2.06
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.47
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[3-(benzenesulfonyl)propanoylamino]propanoate
CID 60638125
3-(4-methylphenyl)sulfonyl-N-[(2R)-4-phenylbutan-2-yl]propanamide
CID 9164941
methyl (2S)-2-(3-methoxypropanoylamino)-3-phenylpropanoate
CID 146266901
methyl (2R)-2-(4-hydroxybutanoylamino)-3-phenylpropanoate
CID 170714633
6-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-6-oxohexanoic acid
CID 163407486
[2-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-2-oxoethyl] 4-methylbenzoate
CID 55397418
methyl 2-(5-hydroxypentanoylamino)-3-phenylpropanoate
CID 79198729
N-(2-methyl-1-phenylpropyl)-3-(4-methylphenyl)sulfonylpropanamide
CID 18200681
methyl 3-phenyl-2-(tetradecanoylamino)propanoate
CID 54789812
2-[3-(benzenesulfonyl)propanoylamino]-3-methoxypropanoic acid
CID 81085149
methyl (2S)-2-(pent-4-ynoylamino)-3-phenylpropanoate
CID 101205649
methyl 2-(octanoylamino)-3-phenylpropanoate
CID 531518

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[3-(4-methylphenyl)sulfonylpropanoylamino]-3-phenylpropanoate?
The IUPAC name of methyl (2S)-2-[3-(4-methylphenyl)sulfonylpropanoylamino]-3-phenylpropanoate (CID 9375743) is methyl (2S)-2-[3-(4-methylphenyl)sulfonylpropanoylamino]-3-phenylpropanoate.
What is the SMILES notation for methyl (2S)-2-[3-(4-methylphenyl)sulfonylpropanoylamino]-3-phenylpropanoate?
The canonical SMILES for methyl (2S)-2-[3-(4-methylphenyl)sulfonylpropanoylamino]-3-phenylpropanoate is COC(=O)[C@H](Cc1ccccc1)NC(=O)CCS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl (2S)-2-[3-(4-methylphenyl)sulfonylpropanoylamino]-3-phenylpropanoate?
The InChIKey is JIYXRIAGKNMXFD-SFHVURJKSA-N. The full InChI is InChI=1S/C20H23NO5S/c1-15-8-10-17(11-9-15)27(24,25)13-12-19(22)21-18(20(23)26-2)14-16-6-4-3-5-7-16/h3-11,18H,12-14H2,1-2H3,(H,21,22)/t18-/m0/s1.
What are the key properties of methyl (2S)-2-[3-(4-methylphenyl)sulfonylpropanoylamino]-3-phenylpropanoate?
methyl (2S)-2-[3-(4-methylphenyl)sulfonylpropanoylamino]-3-phenylpropanoate has a molecular weight of 389.47 g/mol, XLogP of 2.06, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[3-(4-methylphenyl)sulfonylpropanoylamino]-3-phenylpropanoate is sourced from PubChem (CID 9375743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).