(7-methyl-2-oxochromen-4-yl)methyl 2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoate

C27H31NO5 — CID 3288481

IUPAC(7-methyl-2-oxochromen-4-yl)methyl 2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoate
SMILESCc1ccc2c(COC(=O)C(NC(=O)c3ccc(C(C)(C)C)cc3)C(C)C)cc(=O)oc2c1
InChIInChI=1S/C27H31NO5/c1-16(2)24(28-25(30)18-8-10-20(11-9-18)27(4,5)6)26(31)32-15-19-14-23(29)33-22-13-17(3)7-12-21(19)22/h7-14,16,24H,15H2,1-6H3,(H,28,30)
InChIKeyIFDZJUBHBOBTBN-UHFFFAOYSA-N
MW449.55 g/mol
LogP4.90
Rot. Bonds6

About (7-methyl-2-oxochromen-4-yl)methyl 2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoate

(7-methyl-2-oxochromen-4-yl)methyl 2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoate (PubChem CID 3288481) has the molecular formula C27H31NO5 and a molecular weight of 449.55 g/mol. Its IUPAC name is (7-methyl-2-oxochromen-4-yl)methyl 2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoate.

Molecular Properties

Compound Name(7-methyl-2-oxochromen-4-yl)methyl 2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoate
PubChem CID3288481
Molecular FormulaC27H31NO5
Molecular Weight449.55 g/mol
Exact Mass449.22
IUPAC Name(7-methyl-2-oxochromen-4-yl)methyl 2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoate
SMILESCc1ccc2c(COC(=O)C(NC(=O)c3ccc(C(C)(C)C)cc3)C(C)C)cc(=O)oc2c1
InChIInChI=1S/C27H31NO5/c1-16(2)24(28-25(30)18-8-10-20(11-9-18)27(4,5)6)26(31)32-15-19-14-23(29)33-22-13-17(3)7-12-21(19)22/h7-14,16,24H,15H2,1-6H3,(H,28,30)
InChIKeyIFDZJUBHBOBTBN-UHFFFAOYSA-N
XLogP4.90
TPSA85.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.55
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(7-methyl-2-oxochromen-4-yl)methyl 2-[(4-tert-butylbenzoyl)amino]-4-methylsulfanylbutanoate
CID 4001367
(7-hydroxy-2-oxochromen-4-yl)methyl (2S)-2-[(4-tert-butylbenzoyl)amino]propanoate
CID 8882489
(7-methyl-2-oxochromen-4-yl)methyl (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 41148930
(7-acetamido-2-oxochromen-4-yl)methyl 2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate
CID 55306248
(7-acetamido-2-oxochromen-4-yl)methyl 4-tert-butylbenzoate
CID 46790353
(7-methyl-2-oxochromen-4-yl)methyl 4-iodobenzoate
CID 2628144
(7-hydroxy-2-oxochromen-4-yl)methyl (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 8848206
(7-methyl-2-oxochromen-4-yl)methyl 2,3,4,5,6-pentamethylbenzoate
CID 7235435
(7-methyl-2-oxochromen-4-yl)methyl 2-[(2-phenylacetyl)amino]acetate
CID 30112317
(6,7-dimethyl-2-oxochromen-4-yl)methyl (2S)-2-[(4-chlorobenzoyl)amino]propanoate
CID 7563990
(7-bromo-2-oxochromen-4-yl)methyl 3-[(4-tert-butylbenzoyl)amino]propanoate
CID 30421508
(7-methyl-2-oxochromen-4-yl)methyl 2-[(3-methylbenzoyl)amino]-4-methylsulfonylbutanoate
CID 45351454

Frequently Asked Questions

What is the IUPAC name of (7-methyl-2-oxochromen-4-yl)methyl 2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoate?
The IUPAC name of (7-methyl-2-oxochromen-4-yl)methyl 2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoate (CID 3288481) is (7-methyl-2-oxochromen-4-yl)methyl 2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoate.
What is the SMILES notation for (7-methyl-2-oxochromen-4-yl)methyl 2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoate?
The canonical SMILES for (7-methyl-2-oxochromen-4-yl)methyl 2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoate is Cc1ccc2c(COC(=O)C(NC(=O)c3ccc(C(C)(C)C)cc3)C(C)C)cc(=O)oc2c1.
What is the InChIKey of (7-methyl-2-oxochromen-4-yl)methyl 2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoate?
The InChIKey is IFDZJUBHBOBTBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31NO5/c1-16(2)24(28-25(30)18-8-10-20(11-9-18)27(4,5)6)26(31)32-15-19-14-23(29)33-22-13-17(3)7-12-21(19)22/h7-14,16,24H,15H2,1-6H3,(H,28,30).
What are the key properties of (7-methyl-2-oxochromen-4-yl)methyl 2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoate?
(7-methyl-2-oxochromen-4-yl)methyl 2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoate has a molecular weight of 449.55 g/mol, XLogP of 4.90, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7-methyl-2-oxochromen-4-yl)methyl 2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoate is sourced from PubChem (CID 3288481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).