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

C15H21NO4S — CID 3271694

IUPACmethyl 2-[[2-(2-hydroxyphenyl)sulfanylacetyl]amino]-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)NC(=O)CSc1ccccc1O
InChIInChI=1S/C15H21NO4S/c1-10(2)8-11(15(19)20-3)16-14(18)9-21-13-7-5-4-6-12(13)17/h4-7,10-11,17H,8-9H2,1-3H3,(H,16,18)
InChIKeyCKAKJWGYNYWYSV-UHFFFAOYSA-N
MW311.40 g/mol
LogP2.19
Rot. Bonds7

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

methyl 2-[[2-(2-hydroxyphenyl)sulfanylacetyl]amino]-4-methylpentanoate (PubChem CID 3271694) has the molecular formula C15H21NO4S and a molecular weight of 311.40 g/mol. Its IUPAC name is methyl 2-[[2-(2-hydroxyphenyl)sulfanylacetyl]amino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl 2-[[2-(2-hydroxyphenyl)sulfanylacetyl]amino]-4-methylpentanoate
PubChem CID3271694
Molecular FormulaC15H21NO4S
Molecular Weight311.40 g/mol
Exact Mass311.12
IUPAC Namemethyl 2-[[2-(2-hydroxyphenyl)sulfanylacetyl]amino]-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)NC(=O)CSc1ccccc1O
InChIInChI=1S/C15H21NO4S/c1-10(2)8-11(15(19)20-3)16-14(18)9-21-13-7-5-4-6-12(13)17/h4-7,10-11,17H,8-9H2,1-3H3,(H,16,18)
InChIKeyCKAKJWGYNYWYSV-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 2-[[2-(2-aminophenyl)sulfanylacetyl]amino]-4-methylpentanoate
CID 43248996
methyl 2-[[2-[(3-amino-4-pyridinyl)sulfanyl]acetyl]amino]-4-methylpentanoate
CID 43299696
methyl (2S)-2-[[2-(3-methoxy-1,4-dioxonaphthalen-2-yl)sulfanylacetyl]amino]-4-methylpentanoate
CID 118705831
[2-[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl] 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoate
CID 43032786
methyl 2-[(3-amino-3-phenylpropanoyl)amino]-4-methylpentanoate
CID 43704276
methyl 4-methyl-2-[[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]amino]pentanoate
CID 78118258
methyl (2S)-2-[[2-(1,5-diphenylimidazol-2-yl)sulfanylacetyl]amino]-4-methylpentanoate
CID 40964364
[2-[[(2R)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 2-methylsulfanylbenzoate
CID 8841113
2-(2-hydroxyphenyl)sulfanyl-N-(2-methyl-4-oxopentan-3-yl)acetamide
CID 62000136
methyl 4-methyl-2-[(4-oxo-4-phenylbutanoyl)amino]pentanoate
CID 51072605
[2-[[(2R)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] benzoate
CID 9018914
methyl (2S)-2-[[2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-4-methylpentanoate
CID 8684113

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(2-hydroxyphenyl)sulfanylacetyl]amino]-4-methylpentanoate?
The IUPAC name of methyl 2-[[2-(2-hydroxyphenyl)sulfanylacetyl]amino]-4-methylpentanoate (CID 3271694) is methyl 2-[[2-(2-hydroxyphenyl)sulfanylacetyl]amino]-4-methylpentanoate.
What is the SMILES notation for methyl 2-[[2-(2-hydroxyphenyl)sulfanylacetyl]amino]-4-methylpentanoate?
The canonical SMILES for methyl 2-[[2-(2-hydroxyphenyl)sulfanylacetyl]amino]-4-methylpentanoate is COC(=O)C(CC(C)C)NC(=O)CSc1ccccc1O.
What is the InChIKey of methyl 2-[[2-(2-hydroxyphenyl)sulfanylacetyl]amino]-4-methylpentanoate?
The InChIKey is CKAKJWGYNYWYSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4S/c1-10(2)8-11(15(19)20-3)16-14(18)9-21-13-7-5-4-6-12(13)17/h4-7,10-11,17H,8-9H2,1-3H3,(H,16,18).
What are the key properties of methyl 2-[[2-(2-hydroxyphenyl)sulfanylacetyl]amino]-4-methylpentanoate?
methyl 2-[[2-(2-hydroxyphenyl)sulfanylacetyl]amino]-4-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-(2-hydroxyphenyl)sulfanylacetyl]amino]-4-methylpentanoate is sourced from PubChem (CID 3271694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).