ethyl (2R)-2-[(4-methylphenyl)sulfinylamino]-3-phenylpropanoate

C18H21NO3S — CID 100970431

IUPACethyl (2R)-2-[(4-methylphenyl)sulfinylamino]-3-phenylpropanoate
SMILESCCOC(=O)[C@@H](Cc1ccccc1)NS(=O)c1ccc(C)cc1
InChIInChI=1S/C18H21NO3S/c1-3-22-18(20)17(13-15-7-5-4-6-8-15)19-23(21)16-11-9-14(2)10-12-16/h4-12,17,19H,3,13H2,1-2H3/t17-,23?/m1/s1
InChIKeyYRESOSDGYLKAEM-LIXIDFRTSA-N
MW331.44 g/mol
LogP2.78
Rot. Bonds7

About ethyl (2R)-2-[(4-methylphenyl)sulfinylamino]-3-phenylpropanoate

ethyl (2R)-2-[(4-methylphenyl)sulfinylamino]-3-phenylpropanoate (PubChem CID 100970431) has the molecular formula C18H21NO3S and a molecular weight of 331.44 g/mol. Its IUPAC name is ethyl (2R)-2-[(4-methylphenyl)sulfinylamino]-3-phenylpropanoate.

Molecular Properties

Compound Nameethyl (2R)-2-[(4-methylphenyl)sulfinylamino]-3-phenylpropanoate
PubChem CID100970431
Molecular FormulaC18H21NO3S
Molecular Weight331.44 g/mol
Exact Mass331.12
IUPAC Nameethyl (2R)-2-[(4-methylphenyl)sulfinylamino]-3-phenylpropanoate
SMILESCCOC(=O)[C@@H](Cc1ccccc1)NS(=O)c1ccc(C)cc1
InChIInChI=1S/C18H21NO3S/c1-3-22-18(20)17(13-15-7-5-4-6-8-15)19-23(21)16-11-9-14(2)10-12-16/h4-12,17,19H,3,13H2,1-2H3/t17-,23?/m1/s1
InChIKeyYRESOSDGYLKAEM-LIXIDFRTSA-N
XLogP2.78
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl (2R)-2-[[(R)-tert-butylsulfinyl]amino]-3-phenylpropanoate
CID 10756445
(1-ethoxy-1-oxo-3-phenylpropan-2-yl)carbamodithioic acid
CID 11780574
ethyl (2S)-2-formamido-3-phenylpropanoate
CID 10198363
2-[(1-ethoxy-1-oxo-3-phenylpropan-2-yl)amino]propanoic acid
CID 14036499
ethyl 3-methyl-2-[(S)-[(4-methylphenyl)sulfinylamino]-phenylmethyl]but-2-enoate
CID 100961679
ethyl (2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropanoate
CID 15546721
ethyl (2S)-3-phenyl-2-[(2-sulfanylacetyl)amino]propanoate
CID 25257147
ethyl (2S)-3-phenyl-2-(2-propylpentanoylamino)propanoate
CID 10829459
ethyl 3-phenyl-2-(prop-2-enylamino)propanoate
CID 55063338
methyl (2S)-3-phenyl-2-(2-phenylethylsulfinylamino)propanoate
CID 15101946
ethyl (3S)-2,2-difluoro-4-methyl-3-[[(S)-(4-methylphenyl)sulfinyl]amino]pentanoate
CID 11088911
ethyl 2-[(4-methylphenyl)sulfinylamino]-2-(2,4,5-trimethylcyclopenta-1,4-dien-1-yl)acetate
CID 122232481

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-[(4-methylphenyl)sulfinylamino]-3-phenylpropanoate?
The IUPAC name of ethyl (2R)-2-[(4-methylphenyl)sulfinylamino]-3-phenylpropanoate (CID 100970431) is ethyl (2R)-2-[(4-methylphenyl)sulfinylamino]-3-phenylpropanoate.
What is the SMILES notation for ethyl (2R)-2-[(4-methylphenyl)sulfinylamino]-3-phenylpropanoate?
The canonical SMILES for ethyl (2R)-2-[(4-methylphenyl)sulfinylamino]-3-phenylpropanoate is CCOC(=O)[C@@H](Cc1ccccc1)NS(=O)c1ccc(C)cc1.
What is the InChIKey of ethyl (2R)-2-[(4-methylphenyl)sulfinylamino]-3-phenylpropanoate?
The InChIKey is YRESOSDGYLKAEM-LIXIDFRTSA-N. The full InChI is InChI=1S/C18H21NO3S/c1-3-22-18(20)17(13-15-7-5-4-6-8-15)19-23(21)16-11-9-14(2)10-12-16/h4-12,17,19H,3,13H2,1-2H3/t17-,23?/m1/s1.
What are the key properties of ethyl (2R)-2-[(4-methylphenyl)sulfinylamino]-3-phenylpropanoate?
ethyl (2R)-2-[(4-methylphenyl)sulfinylamino]-3-phenylpropanoate has a molecular weight of 331.44 g/mol, XLogP of 2.78, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-[(4-methylphenyl)sulfinylamino]-3-phenylpropanoate is sourced from PubChem (CID 100970431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).