methyl (2R)-2-acetamido-3-[2-(6-methoxynaphthalen-2-yl)propanoylsulfanyl]propanoate

C20H23NO5S — CID 59487585

IUPACmethyl (2R)-2-acetamido-3-[2-(6-methoxynaphthalen-2-yl)propanoylsulfanyl]propanoate
SMILESCOC(=O)[C@H](CSC(=O)C(C)c1ccc2cc(OC)ccc2c1)NC(C)=O
InChIInChI=1S/C20H23NO5S/c1-12(20(24)27-11-18(19(23)26-4)21-13(2)22)14-5-6-16-10-17(25-3)8-7-15(16)9-14/h5-10,12,18H,11H2,1-4H3,(H,21,22)/t12?,18-/m0/s1
InChIKeyNDGHDXPWJISZMU-ZJFPTPTDSA-N
MW389.47 g/mol
LogP2.89
Rot. Bonds7

About methyl (2R)-2-acetamido-3-[2-(6-methoxynaphthalen-2-yl)propanoylsulfanyl]propanoate

methyl (2R)-2-acetamido-3-[2-(6-methoxynaphthalen-2-yl)propanoylsulfanyl]propanoate (PubChem CID 59487585) has the molecular formula C20H23NO5S and a molecular weight of 389.47 g/mol. Its IUPAC name is methyl (2R)-2-acetamido-3-[2-(6-methoxynaphthalen-2-yl)propanoylsulfanyl]propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-acetamido-3-[2-(6-methoxynaphthalen-2-yl)propanoylsulfanyl]propanoate
PubChem CID59487585
Molecular FormulaC20H23NO5S
Molecular Weight389.47 g/mol
Exact Mass389.13
IUPAC Namemethyl (2R)-2-acetamido-3-[2-(6-methoxynaphthalen-2-yl)propanoylsulfanyl]propanoate
SMILESCOC(=O)[C@H](CSC(=O)C(C)c1ccc2cc(OC)ccc2c1)NC(C)=O
InChIInChI=1S/C20H23NO5S/c1-12(20(24)27-11-18(19(23)26-4)21-13(2)22)14-5-6-16-10-17(25-3)8-7-15(16)9-14/h5-10,12,18H,11H2,1-4H3,(H,21,22)/t12?,18-/m0/s1
InChIKeyNDGHDXPWJISZMU-ZJFPTPTDSA-N
XLogP2.89
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.47
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-acetamido-4-[2-acetamido-4-[2-(6-methoxynaphthalen-2-yl)propanoylsulfanyl]butanoyl]sulfanylbutanoate
CID 123840475
4-nitrooxybutyl (2S)-2-acetamido-3-[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]sulfanylpropanoate
CID 87843932
S-[2-acetamido-3-[[amino-[(E)-[amino(dimethylamino)methylidene]amino]methylidene]amino]-3-oxopropyl] (2R)-2-(6-methoxynaphthalen-2-yl)propanethioate
CID 59487684
2-(1-aminoethylamino)-3-[2-(6-methoxynaphthalen-2-yl)propanoylsulfanyl]propanoic acid
CID 91140988
S-[(2S)-2-acetamido-3-[[N'-(N,N-dimethylcarbamimidoyl)carbamimidoyl]amino]-3-oxopropyl] (2R)-2-(6-methoxynaphthalen-2-yl)propanethioate
CID 173478127
methyl 2-acetamido-3-[2-[4-(2-methylpropyl)phenyl]propanoylsulfanyl]propanoate
CID 21271292
methyl (2R)-2-acetamido-3-[2-(3-benzoylphenyl)propanoylsulfanyl]propanoate
CID 59487745
ethyl (2S)-2-[[3-[hydroxy(oxido)amino]oxy-2,2-dimethylpropanoyl]amino]-3-[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]sulfanylpropanoate
CID 163141571
S-[3-acetamido-4-[[amino-[[amino(dimethylamino)methylidene]amino]methylidene]amino]-4-oxobutyl] 2-(6-methoxynaphthalen-2-yl)propanethioate
CID 123165139
methyl 2-[2-(6-methoxynaphthalen-2-yl)propanoylamino]-4-methylpentanoate
CID 14178708
butan-2-yl 2-(6-methoxynaphthalen-2-yl)propanoate
CID 10016853
3-(6-methoxynaphthalen-2-yl)butan-2-one
CID 13292512

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-acetamido-3-[2-(6-methoxynaphthalen-2-yl)propanoylsulfanyl]propanoate?
The IUPAC name of methyl (2R)-2-acetamido-3-[2-(6-methoxynaphthalen-2-yl)propanoylsulfanyl]propanoate (CID 59487585) is methyl (2R)-2-acetamido-3-[2-(6-methoxynaphthalen-2-yl)propanoylsulfanyl]propanoate.
What is the SMILES notation for methyl (2R)-2-acetamido-3-[2-(6-methoxynaphthalen-2-yl)propanoylsulfanyl]propanoate?
The canonical SMILES for methyl (2R)-2-acetamido-3-[2-(6-methoxynaphthalen-2-yl)propanoylsulfanyl]propanoate is COC(=O)[C@H](CSC(=O)C(C)c1ccc2cc(OC)ccc2c1)NC(C)=O.
What is the InChIKey of methyl (2R)-2-acetamido-3-[2-(6-methoxynaphthalen-2-yl)propanoylsulfanyl]propanoate?
The InChIKey is NDGHDXPWJISZMU-ZJFPTPTDSA-N. The full InChI is InChI=1S/C20H23NO5S/c1-12(20(24)27-11-18(19(23)26-4)21-13(2)22)14-5-6-16-10-17(25-3)8-7-15(16)9-14/h5-10,12,18H,11H2,1-4H3,(H,21,22)/t12?,18-/m0/s1.
What are the key properties of methyl (2R)-2-acetamido-3-[2-(6-methoxynaphthalen-2-yl)propanoylsulfanyl]propanoate?
methyl (2R)-2-acetamido-3-[2-(6-methoxynaphthalen-2-yl)propanoylsulfanyl]propanoate has a molecular weight of 389.47 g/mol, XLogP of 2.89, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-acetamido-3-[2-(6-methoxynaphthalen-2-yl)propanoylsulfanyl]propanoate is sourced from PubChem (CID 59487585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).