methyl (2S)-2-[[(2R)-5-methoxy-2,7-dimethyl-3,4-dihydrochromene-2-carbonyl]amino]-2-phenylacetate

C22H25NO5 — CID 101352832

IUPACmethyl (2S)-2-[[(2R)-5-methoxy-2,7-dimethyl-3,4-dihydrochromene-2-carbonyl]amino]-2-phenylacetate
SMILESCOC(=O)[C@@H](NC(=O)[C@@]1(C)CCc2c(OC)cc(C)cc2O1)c1ccccc1
InChIInChI=1S/C22H25NO5/c1-14-12-17(26-3)16-10-11-22(2,28-18(16)13-14)21(25)23-19(20(24)27-4)15-8-6-5-7-9-15/h5-9,12-13,19H,10-11H2,1-4H3,(H,23,25)/t19-,22+/m0/s1
InChIKeyJLFIXEAOZYZOLE-SIKLNZKXSA-N
MW383.44 g/mol
LogP3.12
Rot. Bonds5

About methyl (2S)-2-[[(2R)-5-methoxy-2,7-dimethyl-3,4-dihydrochromene-2-carbonyl]amino]-2-phenylacetate

methyl (2S)-2-[[(2R)-5-methoxy-2,7-dimethyl-3,4-dihydrochromene-2-carbonyl]amino]-2-phenylacetate (PubChem CID 101352832) has the molecular formula C22H25NO5 and a molecular weight of 383.44 g/mol. Its IUPAC name is methyl (2S)-2-[[(2R)-5-methoxy-2,7-dimethyl-3,4-dihydrochromene-2-carbonyl]amino]-2-phenylacetate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2R)-5-methoxy-2,7-dimethyl-3,4-dihydrochromene-2-carbonyl]amino]-2-phenylacetate
PubChem CID101352832
Molecular FormulaC22H25NO5
Molecular Weight383.44 g/mol
Exact Mass383.17
IUPAC Namemethyl (2S)-2-[[(2R)-5-methoxy-2,7-dimethyl-3,4-dihydrochromene-2-carbonyl]amino]-2-phenylacetate
SMILESCOC(=O)[C@@H](NC(=O)[C@@]1(C)CCc2c(OC)cc(C)cc2O1)c1ccccc1
InChIInChI=1S/C22H25NO5/c1-14-12-17(26-3)16-10-11-22(2,28-18(16)13-14)21(25)23-19(20(24)27-4)15-8-6-5-7-9-15/h5-9,12-13,19H,10-11H2,1-4H3,(H,23,25)/t19-,22+/m0/s1
InChIKeyJLFIXEAOZYZOLE-SIKLNZKXSA-N
XLogP3.12
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.44
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2R)-5-methoxy-2,7-dimethyl-3,4-dihydrochromene-2-carbonyl]amino]-2-phenylacetate?
The IUPAC name of methyl (2S)-2-[[(2R)-5-methoxy-2,7-dimethyl-3,4-dihydrochromene-2-carbonyl]amino]-2-phenylacetate (CID 101352832) is methyl (2S)-2-[[(2R)-5-methoxy-2,7-dimethyl-3,4-dihydrochromene-2-carbonyl]amino]-2-phenylacetate.
What is the SMILES notation for methyl (2S)-2-[[(2R)-5-methoxy-2,7-dimethyl-3,4-dihydrochromene-2-carbonyl]amino]-2-phenylacetate?
The canonical SMILES for methyl (2S)-2-[[(2R)-5-methoxy-2,7-dimethyl-3,4-dihydrochromene-2-carbonyl]amino]-2-phenylacetate is COC(=O)[C@@H](NC(=O)[C@@]1(C)CCc2c(OC)cc(C)cc2O1)c1ccccc1.
What is the InChIKey of methyl (2S)-2-[[(2R)-5-methoxy-2,7-dimethyl-3,4-dihydrochromene-2-carbonyl]amino]-2-phenylacetate?
The InChIKey is JLFIXEAOZYZOLE-SIKLNZKXSA-N. The full InChI is InChI=1S/C22H25NO5/c1-14-12-17(26-3)16-10-11-22(2,28-18(16)13-14)21(25)23-19(20(24)27-4)15-8-6-5-7-9-15/h5-9,12-13,19H,10-11H2,1-4H3,(H,23,25)/t19-,22+/m0/s1.
What are the key properties of methyl (2S)-2-[[(2R)-5-methoxy-2,7-dimethyl-3,4-dihydrochromene-2-carbonyl]amino]-2-phenylacetate?
methyl (2S)-2-[[(2R)-5-methoxy-2,7-dimethyl-3,4-dihydrochromene-2-carbonyl]amino]-2-phenylacetate has a molecular weight of 383.44 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2R)-5-methoxy-2,7-dimethyl-3,4-dihydrochromene-2-carbonyl]amino]-2-phenylacetate is sourced from PubChem (CID 101352832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).