methyl 2-[[2-(1-bromonaphthalen-2-yl)sulfanylacetyl]amino]-3-(3-methoxy-4-methylphenyl)propanoate

C24H24BrNO4S — CID 171642076

IUPACmethyl 2-[[2-(1-bromonaphthalen-2-yl)sulfanylacetyl]amino]-3-(3-methoxy-4-methylphenyl)propanoate
SMILESCOC(=O)C(Cc1ccc(C)c(OC)c1)NC(=O)CSc1ccc2ccccc2c1Br
InChIInChI=1S/C24H24BrNO4S/c1-15-8-9-16(13-20(15)29-2)12-19(24(28)30-3)26-22(27)14-31-21-11-10-17-6-4-5-7-18(17)23(21)25/h4-11,13,19H,12,14H2,1-3H3,(H,26,27)
InChIKeyMPJLFNNZOJVQME-UHFFFAOYSA-N
MW502.43 g/mol
LogP4.91
Rot. Bonds8

About methyl 2-[[2-(1-bromonaphthalen-2-yl)sulfanylacetyl]amino]-3-(3-methoxy-4-methylphenyl)propanoate

methyl 2-[[2-(1-bromonaphthalen-2-yl)sulfanylacetyl]amino]-3-(3-methoxy-4-methylphenyl)propanoate (PubChem CID 171642076) has the molecular formula C24H24BrNO4S and a molecular weight of 502.43 g/mol. Its IUPAC name is methyl 2-[[2-(1-bromonaphthalen-2-yl)sulfanylacetyl]amino]-3-(3-methoxy-4-methylphenyl)propanoate.

Molecular Properties

Compound Namemethyl 2-[[2-(1-bromonaphthalen-2-yl)sulfanylacetyl]amino]-3-(3-methoxy-4-methylphenyl)propanoate
PubChem CID171642076
Molecular FormulaC24H24BrNO4S
Molecular Weight502.43 g/mol
Exact Mass501.06
IUPAC Namemethyl 2-[[2-(1-bromonaphthalen-2-yl)sulfanylacetyl]amino]-3-(3-methoxy-4-methylphenyl)propanoate
SMILESCOC(=O)C(Cc1ccc(C)c(OC)c1)NC(=O)CSc1ccc2ccccc2c1Br
InChIInChI=1S/C24H24BrNO4S/c1-15-8-9-16(13-20(15)29-2)12-19(24(28)30-3)26-22(27)14-31-21-11-10-17-6-4-5-7-18(17)23(21)25/h4-11,13,19H,12,14H2,1-3H3,(H,26,27)
InChIKeyMPJLFNNZOJVQME-UHFFFAOYSA-N
XLogP4.91
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.43
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(1-bromonaphthalen-2-yl)sulfanylacetyl]amino]-3-(3-methoxy-4-methylphenyl)propanoate?
The IUPAC name of methyl 2-[[2-(1-bromonaphthalen-2-yl)sulfanylacetyl]amino]-3-(3-methoxy-4-methylphenyl)propanoate (CID 171642076) is methyl 2-[[2-(1-bromonaphthalen-2-yl)sulfanylacetyl]amino]-3-(3-methoxy-4-methylphenyl)propanoate.
What is the SMILES notation for methyl 2-[[2-(1-bromonaphthalen-2-yl)sulfanylacetyl]amino]-3-(3-methoxy-4-methylphenyl)propanoate?
The canonical SMILES for methyl 2-[[2-(1-bromonaphthalen-2-yl)sulfanylacetyl]amino]-3-(3-methoxy-4-methylphenyl)propanoate is COC(=O)C(Cc1ccc(C)c(OC)c1)NC(=O)CSc1ccc2ccccc2c1Br.
What is the InChIKey of methyl 2-[[2-(1-bromonaphthalen-2-yl)sulfanylacetyl]amino]-3-(3-methoxy-4-methylphenyl)propanoate?
The InChIKey is MPJLFNNZOJVQME-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24BrNO4S/c1-15-8-9-16(13-20(15)29-2)12-19(24(28)30-3)26-22(27)14-31-21-11-10-17-6-4-5-7-18(17)23(21)25/h4-11,13,19H,12,14H2,1-3H3,(H,26,27).
What are the key properties of methyl 2-[[2-(1-bromonaphthalen-2-yl)sulfanylacetyl]amino]-3-(3-methoxy-4-methylphenyl)propanoate?
methyl 2-[[2-(1-bromonaphthalen-2-yl)sulfanylacetyl]amino]-3-(3-methoxy-4-methylphenyl)propanoate has a molecular weight of 502.43 g/mol, XLogP of 4.91, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(1-bromonaphthalen-2-yl)sulfanylacetyl]amino]-3-(3-methoxy-4-methylphenyl)propanoate is sourced from PubChem (CID 171642076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).