(2R)-2-[[2-(3-methoxyphenyl)sulfanylacetyl]amino]-3-methylbutanoic acid

C14H19NO4S — CID 92924453

IUPAC(2R)-2-[[2-(3-methoxyphenyl)sulfanylacetyl]amino]-3-methylbutanoic acid
SMILESCOc1cccc(SCC(=O)N[C@@H](C(=O)O)C(C)C)c1
InChIInChI=1S/C14H19NO4S/c1-9(2)13(14(17)18)15-12(16)8-20-11-6-4-5-10(7-11)19-3/h4-7,9,13H,8H2,1-3H3,(H,15,16)(H,17,18)/t13-/m1/s1
InChIKeyYNIPSGYVOBWCIE-CYBMUJFWSA-N
MW297.38 g/mol
LogP2.01
Rot. Bonds7

About (2R)-2-[[2-(3-methoxyphenyl)sulfanylacetyl]amino]-3-methylbutanoic acid

(2R)-2-[[2-(3-methoxyphenyl)sulfanylacetyl]amino]-3-methylbutanoic acid (PubChem CID 92924453) has the molecular formula C14H19NO4S and a molecular weight of 297.38 g/mol. Its IUPAC name is (2R)-2-[[2-(3-methoxyphenyl)sulfanylacetyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[[2-(3-methoxyphenyl)sulfanylacetyl]amino]-3-methylbutanoic acid
PubChem CID92924453
Molecular FormulaC14H19NO4S
Molecular Weight297.38 g/mol
Exact Mass297.10
IUPAC Name(2R)-2-[[2-(3-methoxyphenyl)sulfanylacetyl]amino]-3-methylbutanoic acid
SMILESCOc1cccc(SCC(=O)N[C@@H](C(=O)O)C(C)C)c1
InChIInChI=1S/C14H19NO4S/c1-9(2)13(14(17)18)15-12(16)8-20-11-6-4-5-10(7-11)19-3/h4-7,9,13H,8H2,1-3H3,(H,15,16)(H,17,18)/t13-/m1/s1
InChIKeyYNIPSGYVOBWCIE-CYBMUJFWSA-N
XLogP2.01
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-3-methyl-2-[[2-[3-(trifluoromethyl)phenyl]sulfanylacetyl]amino]butanoic acid
CID 119368167
3-(3-methoxyphenyl)sulfanyl-2-methylpropanoic acid
CID 43538137
(2R)-2-[[2-(3,4-difluorophenyl)sulfanylacetyl]amino]-3-methylbutanoic acid
CID 79011227
methyl 2-[[2-(4-methoxyphenyl)sulfanylacetyl]amino]-3-methylbutanoate
CID 43406395
(2R)-2-[[2-(4-fluorophenyl)sulfanylacetyl]amino]-3-methylbutanoic acid
CID 79011185
2-(3-methoxyphenyl)sulfanyl-N-[2-(methylamino)ethyl]acetamide
CID 119503641
5-[[2-(3-methoxyphenyl)sulfanylacetyl]amino]pentanoic acid
CID 119234511
N-(3,5-difluorophenyl)-2-(3-methoxyphenyl)sulfanylacetamide
CID 35042477
(2S)-2-[(3-methoxyphenyl)methylcarbamoylamino]-3-methylbutanoic acid
CID 947246
N-[cyano(thiophen-3-yl)methyl]-2-(3-methoxyphenyl)sulfanylacetamide
CID 75371252
2-[[2-(4-methoxyphenyl)sulfanylacetyl]amino]propanoic acid
CID 43241779
(2R)-2-[[(3-methoxyphenyl)methyl-methylcarbamoyl]amino]-3-methylbutanoic acid
CID 79009414

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-(3-methoxyphenyl)sulfanylacetyl]amino]-3-methylbutanoic acid?
The IUPAC name of (2R)-2-[[2-(3-methoxyphenyl)sulfanylacetyl]amino]-3-methylbutanoic acid (CID 92924453) is (2R)-2-[[2-(3-methoxyphenyl)sulfanylacetyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for (2R)-2-[[2-(3-methoxyphenyl)sulfanylacetyl]amino]-3-methylbutanoic acid?
The canonical SMILES for (2R)-2-[[2-(3-methoxyphenyl)sulfanylacetyl]amino]-3-methylbutanoic acid is COc1cccc(SCC(=O)N[C@@H](C(=O)O)C(C)C)c1.
What is the InChIKey of (2R)-2-[[2-(3-methoxyphenyl)sulfanylacetyl]amino]-3-methylbutanoic acid?
The InChIKey is YNIPSGYVOBWCIE-CYBMUJFWSA-N. The full InChI is InChI=1S/C14H19NO4S/c1-9(2)13(14(17)18)15-12(16)8-20-11-6-4-5-10(7-11)19-3/h4-7,9,13H,8H2,1-3H3,(H,15,16)(H,17,18)/t13-/m1/s1.
What are the key properties of (2R)-2-[[2-(3-methoxyphenyl)sulfanylacetyl]amino]-3-methylbutanoic acid?
(2R)-2-[[2-(3-methoxyphenyl)sulfanylacetyl]amino]-3-methylbutanoic acid has a molecular weight of 297.38 g/mol, XLogP of 2.01, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-(3-methoxyphenyl)sulfanylacetyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 92924453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).