methyl 4-methyl-2-[(2-phenylsulfanylacetyl)amino]pentanoate

C15H21NO3S — CID 11173953

IUPACmethyl 4-methyl-2-[(2-phenylsulfanylacetyl)amino]pentanoate
SMILESCOC(=O)C(CC(C)C)NC(=O)CSc1ccccc1
InChIInChI=1S/C15H21NO3S/c1-11(2)9-13(15(18)19-3)16-14(17)10-20-12-7-5-4-6-8-12/h4-8,11,13H,9-10H2,1-3H3,(H,16,17)
InChIKeyOTWHLRFFYWRDBX-UHFFFAOYSA-N
MW295.40 g/mol
LogP2.48
Rot. Bonds7

About methyl 4-methyl-2-[(2-phenylsulfanylacetyl)amino]pentanoate

methyl 4-methyl-2-[(2-phenylsulfanylacetyl)amino]pentanoate (PubChem CID 11173953) has the molecular formula C15H21NO3S and a molecular weight of 295.40 g/mol. Its IUPAC name is methyl 4-methyl-2-[(2-phenylsulfanylacetyl)amino]pentanoate.

Molecular Properties

Compound Namemethyl 4-methyl-2-[(2-phenylsulfanylacetyl)amino]pentanoate
PubChem CID11173953
Molecular FormulaC15H21NO3S
Molecular Weight295.40 g/mol
Exact Mass295.12
IUPAC Namemethyl 4-methyl-2-[(2-phenylsulfanylacetyl)amino]pentanoate
SMILESCOC(=O)C(CC(C)C)NC(=O)CSc1ccccc1
InChIInChI=1S/C15H21NO3S/c1-11(2)9-13(15(18)19-3)16-14(17)10-20-12-7-5-4-6-8-12/h4-8,11,13H,9-10H2,1-3H3,(H,16,17)
InChIKeyOTWHLRFFYWRDBX-UHFFFAOYSA-N
XLogP2.48
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.40
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-methylphenyl)sulfanyl-N-(2-oxooxolan-3-yl)acetamide
CID 2999303
methyl (2S)-2-acetamido-3-benzylsulfanylpropanoate
CID 70682639
L-Alanine, N-(2-((acetylthio)methyl)-1-oxo-3-phenylpropyl)-, methyl ester, (R)-
CID 5747956
L-Alanine, N-(2-((acetylthio)methyl)-1-oxo-3-phenylpropyl)-, methyl ester, (S)-
CID 5747957
L-Methionine, N-(1-oxo-3-phenyl-2-propenyl)-, methyl ester, (E)-
CID 6449724
2-(4-methylphenyl)sulfanyl-N-[(3S)-2-oxooxolan-3-yl]acetamide
CID 11161410
methyl (2R)-2-[[(2R)-2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoate
CID 44461415
Ethyl 2-[3-(4-fluorophenyl)sulfanylpropanoylamino]propanoate
CID 47069933
(2S)-3-methyl-2-(3-phenylsulfanylpropanoylamino)butanoic acid
CID 61136612
(2S)-3-methyl-2-[(2-phenylsulfanylacetyl)amino]butanoic acid
CID 61136773
(2S)-2-(3-phenylsulfanylpropanoylamino)propanoic acid
CID 92918863
Boc-Leu-Cys(Ph(4-F))-OMe
CID 146165372

Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-2-[(2-phenylsulfanylacetyl)amino]pentanoate?
The IUPAC name of methyl 4-methyl-2-[(2-phenylsulfanylacetyl)amino]pentanoate (CID 11173953) is methyl 4-methyl-2-[(2-phenylsulfanylacetyl)amino]pentanoate.
What is the SMILES notation for methyl 4-methyl-2-[(2-phenylsulfanylacetyl)amino]pentanoate?
The canonical SMILES for methyl 4-methyl-2-[(2-phenylsulfanylacetyl)amino]pentanoate is COC(=O)C(CC(C)C)NC(=O)CSc1ccccc1.
What is the InChIKey of methyl 4-methyl-2-[(2-phenylsulfanylacetyl)amino]pentanoate?
The InChIKey is OTWHLRFFYWRDBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3S/c1-11(2)9-13(15(18)19-3)16-14(17)10-20-12-7-5-4-6-8-12/h4-8,11,13H,9-10H2,1-3H3,(H,16,17).
What are the key properties of methyl 4-methyl-2-[(2-phenylsulfanylacetyl)amino]pentanoate?
methyl 4-methyl-2-[(2-phenylsulfanylacetyl)amino]pentanoate has a molecular weight of 295.40 g/mol, XLogP of 2.48, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-2-[(2-phenylsulfanylacetyl)amino]pentanoate is sourced from PubChem (CID 11173953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).