methyl (2S)-3-phenyl-2-(2-phenylethylsulfinylamino)propanoate

C18H21NO3S — CID 15101946

IUPACmethyl (2S)-3-phenyl-2-(2-phenylethylsulfinylamino)propanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NS(=O)CCc1ccccc1
InChIInChI=1S/C18H21NO3S/c1-22-18(20)17(14-16-10-6-3-7-11-16)19-23(21)13-12-15-8-4-2-5-9-15/h2-11,17,19H,12-14H2,1H3/t17-,23?/m0/s1
InChIKeyHAGFYZWANZPADL-NVHKAFQKSA-N
MW331.44 g/mol
LogP2.27
Rot. Bonds8

About methyl (2S)-3-phenyl-2-(2-phenylethylsulfinylamino)propanoate

methyl (2S)-3-phenyl-2-(2-phenylethylsulfinylamino)propanoate (PubChem CID 15101946) has the molecular formula C18H21NO3S and a molecular weight of 331.44 g/mol. Its IUPAC name is methyl (2S)-3-phenyl-2-(2-phenylethylsulfinylamino)propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-phenyl-2-(2-phenylethylsulfinylamino)propanoate
PubChem CID15101946
Molecular FormulaC18H21NO3S
Molecular Weight331.44 g/mol
Exact Mass331.12
IUPAC Namemethyl (2S)-3-phenyl-2-(2-phenylethylsulfinylamino)propanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NS(=O)CCc1ccccc1
InChIInChI=1S/C18H21NO3S/c1-22-18(20)17(14-16-10-6-3-7-11-16)19-23(21)13-12-15-8-4-2-5-9-15/h2-11,17,19H,12-14H2,1H3/t17-,23?/m0/s1
InChIKeyHAGFYZWANZPADL-NVHKAFQKSA-N
XLogP2.27
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (2S)-2-[4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]but-2-ynylamino]-3-phenylpropanoate
CID 101373145
methyl (2S)-2-[[(2R)-2-amino-4-phenylbutanoyl]amino]-3-phenylpropanoate
CID 10807081
methyl 2-methyl-3-phenylpropanoate
CID 11105919
methyl 2-formamido-3-phenylpropanoate
CID 595529
2-[[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]acetic acid
CID 70091345
methyl (2S)-3-phenyl-2-(phosphorosoamino)propanoate
CID 174369868
(1-methoxy-1-oxo-3-phenylpropan-2-yl)carbamothioic S-acid
CID 89345339
methyl (2S)-2-[[(E)-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]but-2-enyl]amino]-3-phenylpropanoate
CID 15499312
methyl (2S)-2-(chloroamino)-4-phenylbutanoate
CID 121299211
ethane;methyl 2-acetamido-3-phenylpropanoate;N-methylmethanamine
CID 91439308
methyl (2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 10663892
ethyl (2R)-2-[(4-methylphenyl)sulfinylamino]-3-phenylpropanoate
CID 100970431

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-phenyl-2-(2-phenylethylsulfinylamino)propanoate?
The IUPAC name of methyl (2S)-3-phenyl-2-(2-phenylethylsulfinylamino)propanoate (CID 15101946) is methyl (2S)-3-phenyl-2-(2-phenylethylsulfinylamino)propanoate.
What is the SMILES notation for methyl (2S)-3-phenyl-2-(2-phenylethylsulfinylamino)propanoate?
The canonical SMILES for methyl (2S)-3-phenyl-2-(2-phenylethylsulfinylamino)propanoate is COC(=O)[C@H](Cc1ccccc1)NS(=O)CCc1ccccc1.
What is the InChIKey of methyl (2S)-3-phenyl-2-(2-phenylethylsulfinylamino)propanoate?
The InChIKey is HAGFYZWANZPADL-NVHKAFQKSA-N. The full InChI is InChI=1S/C18H21NO3S/c1-22-18(20)17(14-16-10-6-3-7-11-16)19-23(21)13-12-15-8-4-2-5-9-15/h2-11,17,19H,12-14H2,1H3/t17-,23?/m0/s1.
What are the key properties of methyl (2S)-3-phenyl-2-(2-phenylethylsulfinylamino)propanoate?
methyl (2S)-3-phenyl-2-(2-phenylethylsulfinylamino)propanoate has a molecular weight of 331.44 g/mol, XLogP of 2.27, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-phenyl-2-(2-phenylethylsulfinylamino)propanoate is sourced from PubChem (CID 15101946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).