(7-methyl-2-oxochromen-4-yl)methyl (2R)-2-[(2-methoxybenzoyl)amino]-4-methylsulfanylbutanoate

C24H25NO6S — CID 2129098

IUPAC(7-methyl-2-oxochromen-4-yl)methyl (2R)-2-[(2-methoxybenzoyl)amino]-4-methylsulfanylbutanoate
SMILESCOc1ccccc1C(=O)N[C@H](CCSC)C(=O)OCc1cc(=O)oc2cc(C)ccc12
InChIInChI=1S/C24H25NO6S/c1-15-8-9-17-16(13-22(26)31-21(17)12-15)14-30-24(28)19(10-11-32-3)25-23(27)18-6-4-5-7-20(18)29-2/h4-9,12-13,19H,10-11,14H2,1-3H3,(H,25,27)/t19-/m1/s1
InChIKeyXLSYVQBZSONJBE-LJQANCHMSA-N
MW455.53 g/mol
LogP3.70
Rot. Bonds9

About (7-methyl-2-oxochromen-4-yl)methyl (2R)-2-[(2-methoxybenzoyl)amino]-4-methylsulfanylbutanoate

(7-methyl-2-oxochromen-4-yl)methyl (2R)-2-[(2-methoxybenzoyl)amino]-4-methylsulfanylbutanoate (PubChem CID 2129098) has the molecular formula C24H25NO6S and a molecular weight of 455.53 g/mol. Its IUPAC name is (7-methyl-2-oxochromen-4-yl)methyl (2R)-2-[(2-methoxybenzoyl)amino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Name(7-methyl-2-oxochromen-4-yl)methyl (2R)-2-[(2-methoxybenzoyl)amino]-4-methylsulfanylbutanoate
PubChem CID2129098
Molecular FormulaC24H25NO6S
Molecular Weight455.53 g/mol
Exact Mass455.14
IUPAC Name(7-methyl-2-oxochromen-4-yl)methyl (2R)-2-[(2-methoxybenzoyl)amino]-4-methylsulfanylbutanoate
SMILESCOc1ccccc1C(=O)N[C@H](CCSC)C(=O)OCc1cc(=O)oc2cc(C)ccc12
InChIInChI=1S/C24H25NO6S/c1-15-8-9-17-16(13-22(26)31-21(17)12-15)14-30-24(28)19(10-11-32-3)25-23(27)18-6-4-5-7-20(18)29-2/h4-9,12-13,19H,10-11,14H2,1-3H3,(H,25,27)/t19-/m1/s1
InChIKeyXLSYVQBZSONJBE-LJQANCHMSA-N
XLogP3.70
TPSA94.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.53
LogP ≤ 53.70
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

(7-methyl-2-oxochromen-4-yl)methyl 2-[(4-tert-butylbenzoyl)amino]-4-methylsulfanylbutanoate
CID 4001367
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 46793430
ethyl (2S)-2-[(2-methoxybenzoyl)amino]-4-methylsulfanylbutanoate
CID 35526508
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl (2S)-2-(carbamoylamino)-4-methylsulfanylbutanoate
CID 8579962
(7-methyl-2-oxochromen-4-yl)methyl 2-[(3-methylbenzoyl)amino]-4-methylsulfonylbutanoate
CID 45351454
(2S)-2-[(2-methoxybenzoyl)amino]-4-methylsulfanylbutanoate
CID 2451199
(2R)-2-[(2-methoxybenzoyl)amino]-4-methylsulfanylbutanoate
CID 2451201
(4-nitrophenyl)methyl (2R)-2-[(2-methoxybenzoyl)amino]-4-methylsulfanylbutanoate
CID 7982696
(7-methyl-2-oxochromen-4-yl)methyl 2-[(7-methyl-2-oxochromen-4-yl)methylsulfanyl]benzoate
CID 4690964
4-[(2-acetylphenoxy)methyl]-7-methylchromen-2-one
CID 7859252
[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] (2S)-2-[(2-methoxybenzoyl)amino]-4-methylsulfanylbutanoate
CID 7982678
(7-methyl-2-oxochromen-4-yl)methyl 2-(2-ethoxyphenoxy)acetate
CID 7844520

Frequently Asked Questions

What is the IUPAC name of (7-methyl-2-oxochromen-4-yl)methyl (2R)-2-[(2-methoxybenzoyl)amino]-4-methylsulfanylbutanoate?
The IUPAC name of (7-methyl-2-oxochromen-4-yl)methyl (2R)-2-[(2-methoxybenzoyl)amino]-4-methylsulfanylbutanoate (CID 2129098) is (7-methyl-2-oxochromen-4-yl)methyl (2R)-2-[(2-methoxybenzoyl)amino]-4-methylsulfanylbutanoate.
What is the SMILES notation for (7-methyl-2-oxochromen-4-yl)methyl (2R)-2-[(2-methoxybenzoyl)amino]-4-methylsulfanylbutanoate?
The canonical SMILES for (7-methyl-2-oxochromen-4-yl)methyl (2R)-2-[(2-methoxybenzoyl)amino]-4-methylsulfanylbutanoate is COc1ccccc1C(=O)N[C@H](CCSC)C(=O)OCc1cc(=O)oc2cc(C)ccc12.
What is the InChIKey of (7-methyl-2-oxochromen-4-yl)methyl (2R)-2-[(2-methoxybenzoyl)amino]-4-methylsulfanylbutanoate?
The InChIKey is XLSYVQBZSONJBE-LJQANCHMSA-N. The full InChI is InChI=1S/C24H25NO6S/c1-15-8-9-17-16(13-22(26)31-21(17)12-15)14-30-24(28)19(10-11-32-3)25-23(27)18-6-4-5-7-20(18)29-2/h4-9,12-13,19H,10-11,14H2,1-3H3,(H,25,27)/t19-/m1/s1.
What are the key properties of (7-methyl-2-oxochromen-4-yl)methyl (2R)-2-[(2-methoxybenzoyl)amino]-4-methylsulfanylbutanoate?
(7-methyl-2-oxochromen-4-yl)methyl (2R)-2-[(2-methoxybenzoyl)amino]-4-methylsulfanylbutanoate has a molecular weight of 455.53 g/mol, XLogP of 3.70, 9 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 (2R)-2-[(2-methoxybenzoyl)amino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 2129098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).