(7-methyl-2-oxochromen-4-yl)methyl (2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate

C25H27NO7 — CID 2116695

IUPAC(7-methyl-2-oxochromen-4-yl)methyl (2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate
SMILESCOc1cc(OC)cc(C(=O)N[C@H](C(=O)OCc2cc(=O)oc3cc(C)ccc23)C(C)C)c1
InChIInChI=1S/C25H27NO7/c1-14(2)23(26-24(28)16-9-18(30-4)12-19(10-16)31-5)25(29)32-13-17-11-22(27)33-21-8-15(3)6-7-20(17)21/h6-12,14,23H,13H2,1-5H3,(H,26,28)/t23-/m0/s1
InChIKeyIPGXEAFLHBNKPX-QHCPKHFHSA-N
MW453.49 g/mol
LogP3.62
Rot. Bonds8

About (7-methyl-2-oxochromen-4-yl)methyl (2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate

(7-methyl-2-oxochromen-4-yl)methyl (2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate (PubChem CID 2116695) has the molecular formula C25H27NO7 and a molecular weight of 453.49 g/mol. Its IUPAC name is (7-methyl-2-oxochromen-4-yl)methyl (2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate.

Molecular Properties

Compound Name(7-methyl-2-oxochromen-4-yl)methyl (2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate
PubChem CID2116695
Molecular FormulaC25H27NO7
Molecular Weight453.49 g/mol
Exact Mass453.18
IUPAC Name(7-methyl-2-oxochromen-4-yl)methyl (2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate
SMILESCOc1cc(OC)cc(C(=O)N[C@H](C(=O)OCc2cc(=O)oc3cc(C)ccc23)C(C)C)c1
InChIInChI=1S/C25H27NO7/c1-14(2)23(26-24(28)16-9-18(30-4)12-19(10-16)31-5)25(29)32-13-17-11-22(27)33-21-8-15(3)6-7-20(17)21/h6-12,14,23H,13H2,1-5H3,(H,26,28)/t23-/m0/s1
InChIKeyIPGXEAFLHBNKPX-QHCPKHFHSA-N
XLogP3.62
TPSA104.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.49
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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CID 873122
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Frequently Asked Questions

What is the IUPAC name of (7-methyl-2-oxochromen-4-yl)methyl (2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate?
The IUPAC name of (7-methyl-2-oxochromen-4-yl)methyl (2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate (CID 2116695) is (7-methyl-2-oxochromen-4-yl)methyl (2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate.
What is the SMILES notation for (7-methyl-2-oxochromen-4-yl)methyl (2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate?
The canonical SMILES for (7-methyl-2-oxochromen-4-yl)methyl (2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate is COc1cc(OC)cc(C(=O)N[C@H](C(=O)OCc2cc(=O)oc3cc(C)ccc23)C(C)C)c1.
What is the InChIKey of (7-methyl-2-oxochromen-4-yl)methyl (2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate?
The InChIKey is IPGXEAFLHBNKPX-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H27NO7/c1-14(2)23(26-24(28)16-9-18(30-4)12-19(10-16)31-5)25(29)32-13-17-11-22(27)33-21-8-15(3)6-7-20(17)21/h6-12,14,23H,13H2,1-5H3,(H,26,28)/t23-/m0/s1.
What are the key properties of (7-methyl-2-oxochromen-4-yl)methyl (2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate?
(7-methyl-2-oxochromen-4-yl)methyl (2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate has a molecular weight of 453.49 g/mol, XLogP of 3.62, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7-methyl-2-oxochromen-4-yl)methyl (2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate is sourced from PubChem (CID 2116695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).