methyl 2-[[2-(4-hydroxyphenyl)sulfanylacetyl]amino]-3-methylpentanoate

C15H21NO4S — CID 61031463

IUPACmethyl 2-[[2-(4-hydroxyphenyl)sulfanylacetyl]amino]-3-methylpentanoate
SMILESCCC(C)C(NC(=O)CSc1ccc(O)cc1)C(=O)OC
InChIInChI=1S/C15H21NO4S/c1-4-10(2)14(15(19)20-3)16-13(18)9-21-12-7-5-11(17)6-8-12/h5-8,10,14,17H,4,9H2,1-3H3,(H,16,18)
InChIKeyNRNRCRWDXVGTKX-UHFFFAOYSA-N
MW311.40 g/mol
LogP2.19
Rot. Bonds7

About methyl 2-[[2-(4-hydroxyphenyl)sulfanylacetyl]amino]-3-methylpentanoate

methyl 2-[[2-(4-hydroxyphenyl)sulfanylacetyl]amino]-3-methylpentanoate (PubChem CID 61031463) has the molecular formula C15H21NO4S and a molecular weight of 311.40 g/mol. Its IUPAC name is methyl 2-[[2-(4-hydroxyphenyl)sulfanylacetyl]amino]-3-methylpentanoate.

Molecular Properties

Compound Namemethyl 2-[[2-(4-hydroxyphenyl)sulfanylacetyl]amino]-3-methylpentanoate
PubChem CID61031463
Molecular FormulaC15H21NO4S
Molecular Weight311.40 g/mol
Exact Mass311.12
IUPAC Namemethyl 2-[[2-(4-hydroxyphenyl)sulfanylacetyl]amino]-3-methylpentanoate
SMILESCCC(C)C(NC(=O)CSc1ccc(O)cc1)C(=O)OC
InChIInChI=1S/C15H21NO4S/c1-4-10(2)14(15(19)20-3)16-13(18)9-21-12-7-5-11(17)6-8-12/h5-8,10,14,17H,4,9H2,1-3H3,(H,16,18)
InChIKeyNRNRCRWDXVGTKX-UHFFFAOYSA-N
XLogP2.19
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.40
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (2R,3R)-2-[[2-(4-bromophenyl)sulfanylacetyl]amino]-3-methylpentanoate
CID 9290283
methyl 2-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-3-methylbutanoate
CID 43404111
methyl 2-[[2-(4-methoxyphenyl)sulfanylacetyl]amino]-3-methylbutanoate
CID 43406395
methyl (2R,3S)-3-methyl-2-[(2-pyridin-2-ylsulfanylacetyl)amino]pentanoate
CID 9347438
methyl (2R,3R)-3-methyl-2-[[2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetyl]amino]pentanoate
CID 9288743
methyl (2S,3S)-2-[[2-[3-(4-chlorophenyl)sulfanylpropanoyloxy]acetyl]amino]-3-methylpentanoate
CID 8578355
methyl 2-[[2-(4-bromophenyl)sulfanylacetyl]amino]butanoate
CID 113252749
N-(1-cyclopropylethyl)-2-(4-hydroxyphenyl)sulfanylacetamide
CID 47477183
methyl 3-(4-hydroxyphenyl)sulfanyl-2-methylpropanoate
CID 61030599
methyl (2R,3R)-3-methyl-2-[[2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]pentanoate
CID 8581980
methyl (2R,3R)-2-[[2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]-3-methylpentanoate
CID 8807556
methyl (2S,3R)-2-[[2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-3-methylpentanoate
CID 8848874

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(4-hydroxyphenyl)sulfanylacetyl]amino]-3-methylpentanoate?
The IUPAC name of methyl 2-[[2-(4-hydroxyphenyl)sulfanylacetyl]amino]-3-methylpentanoate (CID 61031463) is methyl 2-[[2-(4-hydroxyphenyl)sulfanylacetyl]amino]-3-methylpentanoate.
What is the SMILES notation for methyl 2-[[2-(4-hydroxyphenyl)sulfanylacetyl]amino]-3-methylpentanoate?
The canonical SMILES for methyl 2-[[2-(4-hydroxyphenyl)sulfanylacetyl]amino]-3-methylpentanoate is CCC(C)C(NC(=O)CSc1ccc(O)cc1)C(=O)OC.
What is the InChIKey of methyl 2-[[2-(4-hydroxyphenyl)sulfanylacetyl]amino]-3-methylpentanoate?
The InChIKey is NRNRCRWDXVGTKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4S/c1-4-10(2)14(15(19)20-3)16-13(18)9-21-12-7-5-11(17)6-8-12/h5-8,10,14,17H,4,9H2,1-3H3,(H,16,18).
What are the key properties of methyl 2-[[2-(4-hydroxyphenyl)sulfanylacetyl]amino]-3-methylpentanoate?
methyl 2-[[2-(4-hydroxyphenyl)sulfanylacetyl]amino]-3-methylpentanoate has a molecular weight of 311.40 g/mol, XLogP of 2.19, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(4-hydroxyphenyl)sulfanylacetyl]amino]-3-methylpentanoate is sourced from PubChem (CID 61031463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).