(3-oxobenzo[f]chromen-1-yl)methyl (2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate

C28H27NO7 — CID 51898667

IUPAC(3-oxobenzo[f]chromen-1-yl)methyl (2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate
SMILESCOc1cc(OC)cc(C(=O)N[C@H](C(=O)OCc2cc(=O)oc3ccc4ccccc4c23)C(C)C)c1
InChIInChI=1S/C28H27NO7/c1-16(2)26(29-27(31)18-11-20(33-3)14-21(12-18)34-4)28(32)35-15-19-13-24(30)36-23-10-9-17-7-5-6-8-22(17)25(19)23/h5-14,16,26H,15H2,1-4H3,(H,29,31)/t26-/m0/s1
InChIKeyYSPDNGWOYNNNIN-SANMLTNESA-N
MW489.52 g/mol
LogP4.46
Rot. Bonds8

About (3-oxobenzo[f]chromen-1-yl)methyl (2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate

(3-oxobenzo[f]chromen-1-yl)methyl (2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate (PubChem CID 51898667) has the molecular formula C28H27NO7 and a molecular weight of 489.52 g/mol. Its IUPAC name is (3-oxobenzo[f]chromen-1-yl)methyl (2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate.

Molecular Properties

Compound Name(3-oxobenzo[f]chromen-1-yl)methyl (2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate
PubChem CID51898667
Molecular FormulaC28H27NO7
Molecular Weight489.52 g/mol
Exact Mass489.18
IUPAC Name(3-oxobenzo[f]chromen-1-yl)methyl (2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate
SMILESCOc1cc(OC)cc(C(=O)N[C@H](C(=O)OCc2cc(=O)oc3ccc4ccccc4c23)C(C)C)c1
InChIInChI=1S/C28H27NO7/c1-16(2)26(29-27(31)18-11-20(33-3)14-21(12-18)34-4)28(32)35-15-19-13-24(30)36-23-10-9-17-7-5-6-8-22(17)25(19)23/h5-14,16,26H,15H2,1-4H3,(H,29,31)/t26-/m0/s1
InChIKeyYSPDNGWOYNNNIN-SANMLTNESA-N
XLogP4.46
TPSA104.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.52
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

(7-acetamido-2-oxochromen-4-yl)methyl 2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate
CID 55306248
(4-methoxyphenyl)methyl (2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate
CID 16577363
(3-oxobenzo[f]chromen-1-yl)methyl 4-methylbenzoate
CID 2628394
methyl 4-[(3-oxobenzo[f]chromen-1-yl)methoxy]benzoate
CID 2495651
(3-oxobenzo[f]chromen-1-yl)methyl 4-ethylbenzoate
CID 4985700
(3-oxobenzo[f]chromen-1-yl)methyl (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
CID 2482009
(3-oxobenzo[f]chromen-1-yl)methyl 4-acetamidobenzoate
CID 4802726
(3-oxobenzo[f]chromen-1-yl)methyl 3-methoxy-4-propoxybenzoate
CID 5239294
(3-oxobenzo[f]chromen-1-yl)methyl 2-(3,4,5-trimethoxyphenyl)acetate
CID 4312941
1,3-benzothiazol-2-ylmethyl (2R)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate
CID 51510328
(5-chlorothiophen-2-yl)methyl (2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate
CID 55926629
(7-hydroxy-2-oxochromen-4-yl)methyl (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 8848206

Frequently Asked Questions

What is the IUPAC name of (3-oxobenzo[f]chromen-1-yl)methyl (2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate?
The IUPAC name of (3-oxobenzo[f]chromen-1-yl)methyl (2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate (CID 51898667) is (3-oxobenzo[f]chromen-1-yl)methyl (2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate.
What is the SMILES notation for (3-oxobenzo[f]chromen-1-yl)methyl (2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate?
The canonical SMILES for (3-oxobenzo[f]chromen-1-yl)methyl (2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate is COc1cc(OC)cc(C(=O)N[C@H](C(=O)OCc2cc(=O)oc3ccc4ccccc4c23)C(C)C)c1.
What is the InChIKey of (3-oxobenzo[f]chromen-1-yl)methyl (2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate?
The InChIKey is YSPDNGWOYNNNIN-SANMLTNESA-N. The full InChI is InChI=1S/C28H27NO7/c1-16(2)26(29-27(31)18-11-20(33-3)14-21(12-18)34-4)28(32)35-15-19-13-24(30)36-23-10-9-17-7-5-6-8-22(17)25(19)23/h5-14,16,26H,15H2,1-4H3,(H,29,31)/t26-/m0/s1.
What are the key properties of (3-oxobenzo[f]chromen-1-yl)methyl (2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate?
(3-oxobenzo[f]chromen-1-yl)methyl (2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate has a molecular weight of 489.52 g/mol, XLogP of 4.46, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-oxobenzo[f]chromen-1-yl)methyl (2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate is sourced from PubChem (CID 51898667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).