methane;methyl 2-acetamido-3-(2-phenylethynylsulfanyl)propanoate

C15H19NO3S — CID 175425691

IUPACmethane;methyl 2-acetamido-3-(2-phenylethynylsulfanyl)propanoate
SMILESC.COC(=O)C(CSC#Cc1ccccc1)NC(C)=O
InChIInChI=1S/C14H15NO3S.CH4/c1-11(16)15-13(14(17)18-2)10-19-9-8-12-6-4-3-5-7-12;/h3-7,13H,10H2,1-2H3,(H,15,16);1H4
InChIKeyCQQPFLFTZBYFOD-UHFFFAOYSA-N
MW293.39 g/mol
LogP2.04
Rot. Bonds4

About methane;methyl 2-acetamido-3-(2-phenylethynylsulfanyl)propanoate

methane;methyl 2-acetamido-3-(2-phenylethynylsulfanyl)propanoate (PubChem CID 175425691) has the molecular formula C15H19NO3S and a molecular weight of 293.39 g/mol. Its IUPAC name is methane;methyl 2-acetamido-3-(2-phenylethynylsulfanyl)propanoate.

Molecular Properties

Compound Namemethane;methyl 2-acetamido-3-(2-phenylethynylsulfanyl)propanoate
PubChem CID175425691
Molecular FormulaC15H19NO3S
Molecular Weight293.39 g/mol
Exact Mass293.11
IUPAC Namemethane;methyl 2-acetamido-3-(2-phenylethynylsulfanyl)propanoate
SMILESC.COC(=O)C(CSC#Cc1ccccc1)NC(C)=O
InChIInChI=1S/C14H15NO3S.CH4/c1-11(16)15-13(14(17)18-2)10-19-9-8-12-6-4-3-5-7-12;/h3-7,13H,10H2,1-2H3,(H,15,16);1H4
InChIKeyCQQPFLFTZBYFOD-UHFFFAOYSA-N
XLogP2.04
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

methyl (2R)-2-acetamido-3-(2-phenylethynylsulfanyl)propanoate
CID 156769302
methane;methyl (2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-(2-phenylethynylsulfanyl)propanoate
CID 175909129
methane;methyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-(2-phenylethynylsulfanyl)propanoate
CID 175425688
methyl (2R)-2-acetamido-3-phenylsulfanylpropanoate
CID 2723737
2-[(2S)-2-acetamido-3-methoxy-3-oxopropyl]sulfanylcarbonyloxybenzoic acid
CID 59487742
methyl (2R)-2-acetamido-3-methylsulfanylpropanoate
CID 13059384
methyl (2R)-2-acetamido-3-[(2-acetamido-3-methoxy-3-oxopropyl)disulfanyl]propanoate
CID 54565842
methyl 2-acetamido-3-propan-2-ylsulfanylpropanoate
CID 58759760
ethane;methyl 2-acetamido-3-phenylpropanoate;N-methylmethanamine
CID 91439308
methyl (2R)-2-acetamido-3-[(4-methoxyphenyl)-diphenylmethyl]sulfanylpropanoate
CID 25014751
methyl 2-acetamido-3-(3-amino-2-methylphenyl)sulfanylpropanoate
CID 79143989
methyl (2R)-2-acetamido-2-phenylacetate
CID 10921683

Frequently Asked Questions

What is the IUPAC name of methane;methyl 2-acetamido-3-(2-phenylethynylsulfanyl)propanoate?
The IUPAC name of methane;methyl 2-acetamido-3-(2-phenylethynylsulfanyl)propanoate (CID 175425691) is methane;methyl 2-acetamido-3-(2-phenylethynylsulfanyl)propanoate.
What is the SMILES notation for methane;methyl 2-acetamido-3-(2-phenylethynylsulfanyl)propanoate?
The canonical SMILES for methane;methyl 2-acetamido-3-(2-phenylethynylsulfanyl)propanoate is C.COC(=O)C(CSC#Cc1ccccc1)NC(C)=O.
What is the InChIKey of methane;methyl 2-acetamido-3-(2-phenylethynylsulfanyl)propanoate?
The InChIKey is CQQPFLFTZBYFOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO3S.CH4/c1-11(16)15-13(14(17)18-2)10-19-9-8-12-6-4-3-5-7-12;/h3-7,13H,10H2,1-2H3,(H,15,16);1H4.
What are the key properties of methane;methyl 2-acetamido-3-(2-phenylethynylsulfanyl)propanoate?
methane;methyl 2-acetamido-3-(2-phenylethynylsulfanyl)propanoate has a molecular weight of 293.39 g/mol, XLogP of 2.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methane;methyl 2-acetamido-3-(2-phenylethynylsulfanyl)propanoate is sourced from PubChem (CID 175425691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).