methyl (2S)-2-[3-(7-methoxy-4-methyl-2-oxochromen-6-yl)propanoylamino]-3-phenylpropanoate

C24H25NO6 — CID 56723795

IUPACmethyl (2S)-2-[3-(7-methoxy-4-methyl-2-oxochromen-6-yl)propanoylamino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)CCc1cc2c(C)cc(=O)oc2cc1OC
InChIInChI=1S/C24H25NO6/c1-15-11-23(27)31-21-14-20(29-2)17(13-18(15)21)9-10-22(26)25-19(24(28)30-3)12-16-7-5-4-6-8-16/h4-8,11,13-14,19H,9-10,12H2,1-3H3,(H,25,26)/t19-/m0/s1
InChIKeyHPOQITHTTVZRHP-IBGZPJMESA-N
MW423.47 g/mol
LogP2.94
Rot. Bonds8

About methyl (2S)-2-[3-(7-methoxy-4-methyl-2-oxochromen-6-yl)propanoylamino]-3-phenylpropanoate

methyl (2S)-2-[3-(7-methoxy-4-methyl-2-oxochromen-6-yl)propanoylamino]-3-phenylpropanoate (PubChem CID 56723795) has the molecular formula C24H25NO6 and a molecular weight of 423.47 g/mol. Its IUPAC name is methyl (2S)-2-[3-(7-methoxy-4-methyl-2-oxochromen-6-yl)propanoylamino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[3-(7-methoxy-4-methyl-2-oxochromen-6-yl)propanoylamino]-3-phenylpropanoate
PubChem CID56723795
Molecular FormulaC24H25NO6
Molecular Weight423.47 g/mol
Exact Mass423.17
IUPAC Namemethyl (2S)-2-[3-(7-methoxy-4-methyl-2-oxochromen-6-yl)propanoylamino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)CCc1cc2c(C)cc(=O)oc2cc1OC
InChIInChI=1S/C24H25NO6/c1-15-11-23(27)31-21-14-20(29-2)17(13-18(15)21)9-10-22(26)25-19(24(28)30-3)12-16-7-5-4-6-8-16/h4-8,11,13-14,19H,9-10,12H2,1-3H3,(H,25,26)/t19-/m0/s1
InChIKeyHPOQITHTTVZRHP-IBGZPJMESA-N
XLogP2.94
TPSA94.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 52.94
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

N-(2-acetylphenyl)-3-(7-methoxy-4-methyl-2-oxochromen-6-yl)propanamide
CID 42581163
N-[(2R)-1-hydroxypropan-2-yl]-3-(7-methoxy-2-oxo-4-phenylchromen-6-yl)propanamide
CID 100906391
N-[(3-fluorophenyl)methyl]-3-(7-methoxy-4-methyl-2-oxochromen-6-yl)propanamide
CID 71946834
3-(7-methoxy-4-methyl-2-oxochromen-6-yl)-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]propanamide
CID 42536058
N-[(2R)-1-hydroxy-3-methylbutan-2-yl]-3-(7-methoxy-2-oxo-4-phenylchromen-6-yl)propanamide
CID 100905721
3-(7-methoxy-4-methyl-2-oxochromen-6-yl)-N-(4-methyl-1,3-thiazol-2-yl)propanamide
CID 42536012
2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxy-N-[(2R)-3-oxo-1-phenylbutan-2-yl]acetamide
CID 7954012
(6-ethyl-4-methyl-2-oxochromen-7-yl) 2-amino-3-phenylpropanoate
CID 21180115
methyl (2S)-2-(3-methoxypropanoylamino)-3-phenylpropanoate
CID 146266901
methyl (2S)-2-[[4-(butylamino)-4-oxobutanoyl]amino]-3-phenylpropanoate
CID 7326220
2-(4-methyl-2-oxochromen-7-yl)oxy-N-[(2R)-3-oxo-1-phenylbutan-2-yl]acetamide
CID 7967936
N-[1-(2-methoxyethyl)indol-4-yl]-3-(7-methoxy-4-methyl-2-oxochromen-6-yl)propanamide
CID 56763715

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[3-(7-methoxy-4-methyl-2-oxochromen-6-yl)propanoylamino]-3-phenylpropanoate?
The IUPAC name of methyl (2S)-2-[3-(7-methoxy-4-methyl-2-oxochromen-6-yl)propanoylamino]-3-phenylpropanoate (CID 56723795) is methyl (2S)-2-[3-(7-methoxy-4-methyl-2-oxochromen-6-yl)propanoylamino]-3-phenylpropanoate.
What is the SMILES notation for methyl (2S)-2-[3-(7-methoxy-4-methyl-2-oxochromen-6-yl)propanoylamino]-3-phenylpropanoate?
The canonical SMILES for methyl (2S)-2-[3-(7-methoxy-4-methyl-2-oxochromen-6-yl)propanoylamino]-3-phenylpropanoate is COC(=O)[C@H](Cc1ccccc1)NC(=O)CCc1cc2c(C)cc(=O)oc2cc1OC.
What is the InChIKey of methyl (2S)-2-[3-(7-methoxy-4-methyl-2-oxochromen-6-yl)propanoylamino]-3-phenylpropanoate?
The InChIKey is HPOQITHTTVZRHP-IBGZPJMESA-N. The full InChI is InChI=1S/C24H25NO6/c1-15-11-23(27)31-21-14-20(29-2)17(13-18(15)21)9-10-22(26)25-19(24(28)30-3)12-16-7-5-4-6-8-16/h4-8,11,13-14,19H,9-10,12H2,1-3H3,(H,25,26)/t19-/m0/s1.
What are the key properties of methyl (2S)-2-[3-(7-methoxy-4-methyl-2-oxochromen-6-yl)propanoylamino]-3-phenylpropanoate?
methyl (2S)-2-[3-(7-methoxy-4-methyl-2-oxochromen-6-yl)propanoylamino]-3-phenylpropanoate has a molecular weight of 423.47 g/mol, XLogP of 2.94, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[3-(7-methoxy-4-methyl-2-oxochromen-6-yl)propanoylamino]-3-phenylpropanoate is sourced from PubChem (CID 56723795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).