methyl (2R)-2-acetamido-3-(2-phenylethynylsulfanyl)propanoate

C14H15NO3S — CID 156769302

IUPACmethyl (2R)-2-acetamido-3-(2-phenylethynylsulfanyl)propanoate
SMILESCOC(=O)[C@H](CSC#Cc1ccccc1)NC(C)=O
InChIInChI=1S/C14H15NO3S/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)/t13-/m0/s1
InChIKeyAGMFJCBWTCCZQB-ZDUSSCGKSA-N
MW277.35 g/mol
LogP1.41
Rot. Bonds4

About methyl (2R)-2-acetamido-3-(2-phenylethynylsulfanyl)propanoate

methyl (2R)-2-acetamido-3-(2-phenylethynylsulfanyl)propanoate (PubChem CID 156769302) has the molecular formula C14H15NO3S and a molecular weight of 277.35 g/mol. Its IUPAC name is methyl (2R)-2-acetamido-3-(2-phenylethynylsulfanyl)propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-acetamido-3-(2-phenylethynylsulfanyl)propanoate
PubChem CID156769302
Molecular FormulaC14H15NO3S
Molecular Weight277.35 g/mol
Exact Mass277.08
IUPAC Namemethyl (2R)-2-acetamido-3-(2-phenylethynylsulfanyl)propanoate
SMILESCOC(=O)[C@H](CSC#Cc1ccccc1)NC(C)=O
InChIInChI=1S/C14H15NO3S/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)/t13-/m0/s1
InChIKeyAGMFJCBWTCCZQB-ZDUSSCGKSA-N
XLogP1.41
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.35
LogP ≤ 51.41
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

methane;methyl 2-acetamido-3-(2-phenylethynylsulfanyl)propanoate
CID 175425691
methyl (2R)-2-acetamido-3-phenylsulfanylpropanoate
CID 2723737
methane;methyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-(2-phenylethynylsulfanyl)propanoate
CID 175425688
methane;methyl (2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-(2-phenylethynylsulfanyl)propanoate
CID 175909129
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 methyl (2R)-2-acetamido-3-(2-phenylethynylsulfanyl)propanoate?
The IUPAC name of methyl (2R)-2-acetamido-3-(2-phenylethynylsulfanyl)propanoate (CID 156769302) is methyl (2R)-2-acetamido-3-(2-phenylethynylsulfanyl)propanoate.
What is the SMILES notation for methyl (2R)-2-acetamido-3-(2-phenylethynylsulfanyl)propanoate?
The canonical SMILES for methyl (2R)-2-acetamido-3-(2-phenylethynylsulfanyl)propanoate is COC(=O)[C@H](CSC#Cc1ccccc1)NC(C)=O.
What is the InChIKey of methyl (2R)-2-acetamido-3-(2-phenylethynylsulfanyl)propanoate?
The InChIKey is AGMFJCBWTCCZQB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H15NO3S/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)/t13-/m0/s1.
What are the key properties of methyl (2R)-2-acetamido-3-(2-phenylethynylsulfanyl)propanoate?
methyl (2R)-2-acetamido-3-(2-phenylethynylsulfanyl)propanoate has a molecular weight of 277.35 g/mol, XLogP of 1.41, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-acetamido-3-(2-phenylethynylsulfanyl)propanoate is sourced from PubChem (CID 156769302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).