methyl (2R)-2-[[2-(3,4-difluorophenyl)sulfanylacetyl]amino]-3-phenylpropanoate

C18H17F2NO3S — CID 8541759

IUPACmethyl (2R)-2-[[2-(3,4-difluorophenyl)sulfanylacetyl]amino]-3-phenylpropanoate
SMILESCOC(=O)[C@@H](Cc1ccccc1)NC(=O)CSc1ccc(F)c(F)c1
InChIInChI=1S/C18H17F2NO3S/c1-24-18(23)16(9-12-5-3-2-4-6-12)21-17(22)11-25-13-7-8-14(19)15(20)10-13/h2-8,10,16H,9,11H2,1H3,(H,21,22)/t16-/m1/s1
InChIKeyRTLIZNDDVDRFKP-MRXNPFEDSA-N
MW365.40 g/mol
LogP2.96
Rot. Bonds7

About methyl (2R)-2-[[2-(3,4-difluorophenyl)sulfanylacetyl]amino]-3-phenylpropanoate

methyl (2R)-2-[[2-(3,4-difluorophenyl)sulfanylacetyl]amino]-3-phenylpropanoate (PubChem CID 8541759) has the molecular formula C18H17F2NO3S and a molecular weight of 365.40 g/mol. Its IUPAC name is methyl (2R)-2-[[2-(3,4-difluorophenyl)sulfanylacetyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[[2-(3,4-difluorophenyl)sulfanylacetyl]amino]-3-phenylpropanoate
PubChem CID8541759
Molecular FormulaC18H17F2NO3S
Molecular Weight365.40 g/mol
Exact Mass365.09
IUPAC Namemethyl (2R)-2-[[2-(3,4-difluorophenyl)sulfanylacetyl]amino]-3-phenylpropanoate
SMILESCOC(=O)[C@@H](Cc1ccccc1)NC(=O)CSc1ccc(F)c(F)c1
InChIInChI=1S/C18H17F2NO3S/c1-24-18(23)16(9-12-5-3-2-4-6-12)21-17(22)11-25-13-7-8-14(19)15(20)10-13/h2-8,10,16H,9,11H2,1H3,(H,21,22)/t16-/m1/s1
InChIKeyRTLIZNDDVDRFKP-MRXNPFEDSA-N
XLogP2.96
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.40
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[[2-(3,4-difluorophenyl)sulfanylacetyl]amino]-3-phenylpropanoic acid
CID 99779679
methyl (2S)-2-[(3,4-difluorobenzoyl)amino]-3-phenylpropanoate
CID 38031742
(2R)-2-[[2-(3,4-difluorophenyl)sulfanylacetyl]amino]propanoic acid
CID 54990911
(2R)-4-amino-2-[[2-(3,4-difluorophenyl)sulfanylacetyl]amino]-4-oxobutanoic acid
CID 107820976
(2R)-2-[[2-(3,4-difluorophenyl)sulfanylacetyl]amino]-3-methylbutanoic acid
CID 79011227
methyl (2S)-2-[[2-(4-chlorophenyl)acetyl]amino]-3-phenylpropanoate
CID 40744068
(2S)-2-[[2-(3,4-difluorophenyl)sulfanylacetyl]amino]-4-hydroxybutanoic acid
CID 107821669
methyl (2R)-2-[[2-(benzylamino)acetyl]amino]-3-(4-fluorophenyl)propanoate
CID 69416606
N-[cyclopropyl(phenyl)methyl]-2-(3,4-difluorophenyl)sulfanylacetamide
CID 18131654
methyl (2R)-2-[(2-chloroacetyl)amino]-3-(3,4-difluorophenyl)propanoate
CID 69417562
methyl (2S)-3-phenyl-2-[[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]propanoate
CID 8848779
methyl (2S)-2-[[2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)acetyl]amino]-3-phenylpropanoate
CID 8986905

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[[2-(3,4-difluorophenyl)sulfanylacetyl]amino]-3-phenylpropanoate?
The IUPAC name of methyl (2R)-2-[[2-(3,4-difluorophenyl)sulfanylacetyl]amino]-3-phenylpropanoate (CID 8541759) is methyl (2R)-2-[[2-(3,4-difluorophenyl)sulfanylacetyl]amino]-3-phenylpropanoate.
What is the SMILES notation for methyl (2R)-2-[[2-(3,4-difluorophenyl)sulfanylacetyl]amino]-3-phenylpropanoate?
The canonical SMILES for methyl (2R)-2-[[2-(3,4-difluorophenyl)sulfanylacetyl]amino]-3-phenylpropanoate is COC(=O)[C@@H](Cc1ccccc1)NC(=O)CSc1ccc(F)c(F)c1.
What is the InChIKey of methyl (2R)-2-[[2-(3,4-difluorophenyl)sulfanylacetyl]amino]-3-phenylpropanoate?
The InChIKey is RTLIZNDDVDRFKP-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H17F2NO3S/c1-24-18(23)16(9-12-5-3-2-4-6-12)21-17(22)11-25-13-7-8-14(19)15(20)10-13/h2-8,10,16H,9,11H2,1H3,(H,21,22)/t16-/m1/s1.
What are the key properties of methyl (2R)-2-[[2-(3,4-difluorophenyl)sulfanylacetyl]amino]-3-phenylpropanoate?
methyl (2R)-2-[[2-(3,4-difluorophenyl)sulfanylacetyl]amino]-3-phenylpropanoate has a molecular weight of 365.40 g/mol, XLogP of 2.96, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[[2-(3,4-difluorophenyl)sulfanylacetyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 8541759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).