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

C27H31NO5S — CID 4001367

IUPAC(7-methyl-2-oxochromen-4-yl)methyl 2-[(4-tert-butylbenzoyl)amino]-4-methylsulfanylbutanoate
SMILESCSCCC(NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)OCc1cc(=O)oc2cc(C)ccc12
InChIInChI=1S/C27H31NO5S/c1-17-6-11-21-19(15-24(29)33-23(21)14-17)16-32-26(31)22(12-13-34-5)28-25(30)18-7-9-20(10-8-18)27(2,3)4/h6-11,14-15,22H,12-13,16H2,1-5H3,(H,28,30)
InChIKeyQHGOXTPMQBGVEA-UHFFFAOYSA-N
MW481.61 g/mol
LogP4.99
Rot. Bonds8

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

(7-methyl-2-oxochromen-4-yl)methyl 2-[(4-tert-butylbenzoyl)amino]-4-methylsulfanylbutanoate (PubChem CID 4001367) has the molecular formula C27H31NO5S and a molecular weight of 481.61 g/mol. Its IUPAC name is (7-methyl-2-oxochromen-4-yl)methyl 2-[(4-tert-butylbenzoyl)amino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Name(7-methyl-2-oxochromen-4-yl)methyl 2-[(4-tert-butylbenzoyl)amino]-4-methylsulfanylbutanoate
PubChem CID4001367
Molecular FormulaC27H31NO5S
Molecular Weight481.61 g/mol
Exact Mass481.19
IUPAC Name(7-methyl-2-oxochromen-4-yl)methyl 2-[(4-tert-butylbenzoyl)amino]-4-methylsulfanylbutanoate
SMILESCSCCC(NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)OCc1cc(=O)oc2cc(C)ccc12
InChIInChI=1S/C27H31NO5S/c1-17-6-11-21-19(15-24(29)33-23(21)14-17)16-32-26(31)22(12-13-34-5)28-25(30)18-7-9-20(10-8-18)27(2,3)4/h6-11,14-15,22H,12-13,16H2,1-5H3,(H,28,30)
InChIKeyQHGOXTPMQBGVEA-UHFFFAOYSA-N
XLogP4.99
TPSA85.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.61
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(7-methyl-2-oxochromen-4-yl)methyl (2R)-2-[(2-methoxybenzoyl)amino]-4-methylsulfanylbutanoate
CID 2129098
(7-methyl-2-oxochromen-4-yl)methyl 2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoate
CID 3288481
(7-methyl-2-oxochromen-4-yl)methyl 2-[(3-methylbenzoyl)amino]-4-methylsulfonylbutanoate
CID 45351454
(7-hydroxy-2-oxochromen-4-yl)methyl (2S)-2-[(4-tert-butylbenzoyl)amino]propanoate
CID 8882489
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 46793430
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl (2S)-2-(carbamoylamino)-4-methylsulfanylbutanoate
CID 8579962
(2-amino-2-oxoethyl) (2S)-2-[(4-tert-butylbenzoyl)amino]-4-methylsulfanylbutanoate
CID 7982738
(3,3-dimethyl-2-oxobutyl) (2R)-2-[(4-tert-butylbenzoyl)amino]-4-methylsulfanylbutanoate
CID 2106844
(3,3-dimethyl-2-oxobutyl) 2-[(4-tert-butylbenzoyl)amino]-4-methylsulfanylbutanoate
CID 3953541
(7-hydroxy-2-oxochromen-4-yl)methyl (2R)-2-(chloroamino)-3-[[(2R)-2-(chloroamino)-3-[(7-hydroxy-2-oxochromen-4-yl)methoxy]-3-oxopropyl]disulfanyl]propanoate
CID 89151804
(7-acetamido-2-oxochromen-4-yl)methyl 4-tert-butylbenzoate
CID 46790353
(7-methyl-2-oxochromen-4-yl)methyl 4-iodobenzoate
CID 2628144

Frequently Asked Questions

What is the IUPAC name of (7-methyl-2-oxochromen-4-yl)methyl 2-[(4-tert-butylbenzoyl)amino]-4-methylsulfanylbutanoate?
The IUPAC name of (7-methyl-2-oxochromen-4-yl)methyl 2-[(4-tert-butylbenzoyl)amino]-4-methylsulfanylbutanoate (CID 4001367) is (7-methyl-2-oxochromen-4-yl)methyl 2-[(4-tert-butylbenzoyl)amino]-4-methylsulfanylbutanoate.
What is the SMILES notation for (7-methyl-2-oxochromen-4-yl)methyl 2-[(4-tert-butylbenzoyl)amino]-4-methylsulfanylbutanoate?
The canonical SMILES for (7-methyl-2-oxochromen-4-yl)methyl 2-[(4-tert-butylbenzoyl)amino]-4-methylsulfanylbutanoate is CSCCC(NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)OCc1cc(=O)oc2cc(C)ccc12.
What is the InChIKey of (7-methyl-2-oxochromen-4-yl)methyl 2-[(4-tert-butylbenzoyl)amino]-4-methylsulfanylbutanoate?
The InChIKey is QHGOXTPMQBGVEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31NO5S/c1-17-6-11-21-19(15-24(29)33-23(21)14-17)16-32-26(31)22(12-13-34-5)28-25(30)18-7-9-20(10-8-18)27(2,3)4/h6-11,14-15,22H,12-13,16H2,1-5H3,(H,28,30).
What are the key properties of (7-methyl-2-oxochromen-4-yl)methyl 2-[(4-tert-butylbenzoyl)amino]-4-methylsulfanylbutanoate?
(7-methyl-2-oxochromen-4-yl)methyl 2-[(4-tert-butylbenzoyl)amino]-4-methylsulfanylbutanoate has a molecular weight of 481.61 g/mol, XLogP of 4.99, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7-methyl-2-oxochromen-4-yl)methyl 2-[(4-tert-butylbenzoyl)amino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 4001367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).