methyl (2R)-2-[3-(4-methyl-3-oxoquinoxalin-2-yl)propanoylamino]-4-methylsulfanylbutanoate

C18H23N3O4S — CID 124661124

IUPACmethyl (2R)-2-[3-(4-methyl-3-oxoquinoxalin-2-yl)propanoylamino]-4-methylsulfanylbutanoate
SMILESCOC(=O)[C@@H](CCSC)NC(=O)CCc1nc2ccccc2n(C)c1=O
InChIInChI=1S/C18H23N3O4S/c1-21-15-7-5-4-6-12(15)19-13(17(21)23)8-9-16(22)20-14(10-11-26-3)18(24)25-2/h4-7,14H,8-11H2,1-3H3,(H,20,22)/t14-/m1/s1
InChIKeyGJNAXFUEDHKHMD-CQSZACIVSA-N
MW377.47 g/mol
LogP1.28
Rot. Bonds8

About methyl (2R)-2-[3-(4-methyl-3-oxoquinoxalin-2-yl)propanoylamino]-4-methylsulfanylbutanoate

methyl (2R)-2-[3-(4-methyl-3-oxoquinoxalin-2-yl)propanoylamino]-4-methylsulfanylbutanoate (PubChem CID 124661124) has the molecular formula C18H23N3O4S and a molecular weight of 377.47 g/mol. Its IUPAC name is methyl (2R)-2-[3-(4-methyl-3-oxoquinoxalin-2-yl)propanoylamino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[3-(4-methyl-3-oxoquinoxalin-2-yl)propanoylamino]-4-methylsulfanylbutanoate
PubChem CID124661124
Molecular FormulaC18H23N3O4S
Molecular Weight377.47 g/mol
Exact Mass377.14
IUPAC Namemethyl (2R)-2-[3-(4-methyl-3-oxoquinoxalin-2-yl)propanoylamino]-4-methylsulfanylbutanoate
SMILESCOC(=O)[C@@H](CCSC)NC(=O)CCc1nc2ccccc2n(C)c1=O
InChIInChI=1S/C18H23N3O4S/c1-21-15-7-5-4-6-12(15)19-13(17(21)23)8-9-16(22)20-14(10-11-26-3)18(24)25-2/h4-7,14H,8-11H2,1-3H3,(H,20,22)/t14-/m1/s1
InChIKeyGJNAXFUEDHKHMD-CQSZACIVSA-N
XLogP1.28
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl (2R)-2-[3-(4-methyl-3-oxoquinoxalin-2-yl)propanoylamino]-4-methylsulfanylbutanoate with MolForge

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Related Compounds

methyl 4-methylsulfanyl-2-[3-(3-oxo-4H-quinoxalin-2-yl)propanoylamino]butanoate
CID 163060626
methyl 2-[3-(2-methylindol-1-yl)propanoylamino]-4-methylsulfanylbutanoate
CID 46992172
methyl 2-[3-(4-methyl-3-oxoquinoxalin-2-yl)propanoylamino]acetate
CID 71704250
methyl 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-4-methylsulfanylbutanoate
CID 10337936
(2R)-2-[3-(1,3-dimethyl-2-oxoquinoxalin-6-yl)propanoylamino]-4-methylsulfanylbutanoic acid
CID 124846562
N-[2-(5-methoxyindol-1-yl)ethyl]-3-(4-methyl-3-oxoquinoxalin-2-yl)propanamide
CID 110205717
methyl 2-[3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-4-methylsulfanylbutanoate
CID 51065027
N-[(1S)-1-(1-methylbenzimidazol-2-yl)-3-methylsulfanylpropyl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
CID 91638736
3-(5-methoxyindol-1-yl)-N-[1-(1-methylbenzimidazol-2-yl)-3-methylsulfanylpropyl]propanamide
CID 110210186
N-[2-(4-methoxyindol-1-yl)ethyl]-3-(4-methyl-3-oxoquinoxalin-2-yl)propanamide
CID 110205311
methyl 2-[[2-(4-aminophenyl)acetyl]amino]-4-methylsulfanylbutanoate
CID 82545994
3-indol-1-yl-N-[(1R)-1-(1-methylbenzimidazol-2-yl)-3-methylsulfanylpropyl]propanamide
CID 124862718

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[3-(4-methyl-3-oxoquinoxalin-2-yl)propanoylamino]-4-methylsulfanylbutanoate?
The IUPAC name of methyl (2R)-2-[3-(4-methyl-3-oxoquinoxalin-2-yl)propanoylamino]-4-methylsulfanylbutanoate (CID 124661124) is methyl (2R)-2-[3-(4-methyl-3-oxoquinoxalin-2-yl)propanoylamino]-4-methylsulfanylbutanoate.
What is the SMILES notation for methyl (2R)-2-[3-(4-methyl-3-oxoquinoxalin-2-yl)propanoylamino]-4-methylsulfanylbutanoate?
The canonical SMILES for methyl (2R)-2-[3-(4-methyl-3-oxoquinoxalin-2-yl)propanoylamino]-4-methylsulfanylbutanoate is COC(=O)[C@@H](CCSC)NC(=O)CCc1nc2ccccc2n(C)c1=O.
What is the InChIKey of methyl (2R)-2-[3-(4-methyl-3-oxoquinoxalin-2-yl)propanoylamino]-4-methylsulfanylbutanoate?
The InChIKey is GJNAXFUEDHKHMD-CQSZACIVSA-N. The full InChI is InChI=1S/C18H23N3O4S/c1-21-15-7-5-4-6-12(15)19-13(17(21)23)8-9-16(22)20-14(10-11-26-3)18(24)25-2/h4-7,14H,8-11H2,1-3H3,(H,20,22)/t14-/m1/s1.
What are the key properties of methyl (2R)-2-[3-(4-methyl-3-oxoquinoxalin-2-yl)propanoylamino]-4-methylsulfanylbutanoate?
methyl (2R)-2-[3-(4-methyl-3-oxoquinoxalin-2-yl)propanoylamino]-4-methylsulfanylbutanoate has a molecular weight of 377.47 g/mol, XLogP of 1.28, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[3-(4-methyl-3-oxoquinoxalin-2-yl)propanoylamino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 124661124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).