(2S)-2-(methoxymethyl)-2-methyl-3-[methyl-[4-(2-methylphenyl)-2-oxochromen-7-yl]amino]propanoic acid

C23H25NO5 — CID 167498814

IUPAC(2S)-2-(methoxymethyl)-2-methyl-3-[methyl-[4-(2-methylphenyl)-2-oxochromen-7-yl]amino]propanoic acid
SMILESCOC[C@](C)(CN(C)c1ccc2c(-c3ccccc3C)cc(=O)oc2c1)C(=O)O
InChIInChI=1S/C23H25NO5/c1-15-7-5-6-8-17(15)19-12-21(25)29-20-11-16(9-10-18(19)20)24(3)13-23(2,14-28-4)22(26)27/h5-12H,13-14H2,1-4H3,(H,26,27)/t23-/m0/s1
InChIKeyRJRCPYBFBGMTMW-QHCPKHFHSA-N
MW395.46 g/mol
LogP3.94
Rot. Bonds7

About (2S)-2-(methoxymethyl)-2-methyl-3-[methyl-[4-(2-methylphenyl)-2-oxochromen-7-yl]amino]propanoic acid

(2S)-2-(methoxymethyl)-2-methyl-3-[methyl-[4-(2-methylphenyl)-2-oxochromen-7-yl]amino]propanoic acid (PubChem CID 167498814) has the molecular formula C23H25NO5 and a molecular weight of 395.46 g/mol. Its IUPAC name is (2S)-2-(methoxymethyl)-2-methyl-3-[methyl-[4-(2-methylphenyl)-2-oxochromen-7-yl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-(methoxymethyl)-2-methyl-3-[methyl-[4-(2-methylphenyl)-2-oxochromen-7-yl]amino]propanoic acid
PubChem CID167498814
Molecular FormulaC23H25NO5
Molecular Weight395.46 g/mol
Exact Mass395.17
IUPAC Name(2S)-2-(methoxymethyl)-2-methyl-3-[methyl-[4-(2-methylphenyl)-2-oxochromen-7-yl]amino]propanoic acid
SMILESCOC[C@](C)(CN(C)c1ccc2c(-c3ccccc3C)cc(=O)oc2c1)C(=O)O
InChIInChI=1S/C23H25NO5/c1-15-7-5-6-8-17(15)19-12-21(25)29-20-11-16(9-10-18(19)20)24(3)13-23(2,14-28-4)22(26)27/h5-12H,13-14H2,1-4H3,(H,26,27)/t23-/m0/s1
InChIKeyRJRCPYBFBGMTMW-QHCPKHFHSA-N
XLogP3.94
TPSA79.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 53.94
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

tert-butyl 2-[methyl-[4-(2-methylphenyl)-2-oxochromen-7-yl]amino]acetate
CID 167498931
2-methyl-2-[[2-[methyl-[4-(2-methylphenyl)-2-oxochromen-7-yl]amino]acetyl]amino]propanoic acid
CID 167498923
3-[methyl-[4-(2-methylphenyl)-2-oxochromen-7-yl]amino]propanamide
CID 167499125
CID 167498968
CID 167498968
2-[methyl-[4-(2-methylphenyl)-2-oxochromen-7-yl]amino]-N-(2,2,2-trifluoroethyl)acetamide
CID 167499128
(3S)-3-[methyl-[4-(2-methylphenyl)-2-oxochromen-7-yl]amino]butanoic acid
CID 167499263
N-[(2S)-1-hydroxypropan-2-yl]-2-[methyl-[4-(2-methylphenyl)-2-oxochromen-7-yl]amino]acetamide
CID 167498925
CID 167499193
CID 167499193
3-[[4-(2,6-dimethylphenyl)-2-oxochromen-7-yl]-methylamino]propanoic acid
CID 167499010
7-(1-methoxypropan-2-yloxy)-4-(2-methylphenyl)chromen-2-one
CID 167497899
(2R)-3-hydroxy-N,N-dimethyl-2-[4-(2-methylphenyl)-2-oxochromen-7-yl]propanamide
CID 155099166
2-methyl-3-[[4-(2-methylphenyl)-2-oxochromen-7-yl]amino]propanoic acid
CID 167498679

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(methoxymethyl)-2-methyl-3-[methyl-[4-(2-methylphenyl)-2-oxochromen-7-yl]amino]propanoic acid?
The IUPAC name of (2S)-2-(methoxymethyl)-2-methyl-3-[methyl-[4-(2-methylphenyl)-2-oxochromen-7-yl]amino]propanoic acid (CID 167498814) is (2S)-2-(methoxymethyl)-2-methyl-3-[methyl-[4-(2-methylphenyl)-2-oxochromen-7-yl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-(methoxymethyl)-2-methyl-3-[methyl-[4-(2-methylphenyl)-2-oxochromen-7-yl]amino]propanoic acid?
The canonical SMILES for (2S)-2-(methoxymethyl)-2-methyl-3-[methyl-[4-(2-methylphenyl)-2-oxochromen-7-yl]amino]propanoic acid is COC[C@](C)(CN(C)c1ccc2c(-c3ccccc3C)cc(=O)oc2c1)C(=O)O.
What is the InChIKey of (2S)-2-(methoxymethyl)-2-methyl-3-[methyl-[4-(2-methylphenyl)-2-oxochromen-7-yl]amino]propanoic acid?
The InChIKey is RJRCPYBFBGMTMW-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H25NO5/c1-15-7-5-6-8-17(15)19-12-21(25)29-20-11-16(9-10-18(19)20)24(3)13-23(2,14-28-4)22(26)27/h5-12H,13-14H2,1-4H3,(H,26,27)/t23-/m0/s1.
What are the key properties of (2S)-2-(methoxymethyl)-2-methyl-3-[methyl-[4-(2-methylphenyl)-2-oxochromen-7-yl]amino]propanoic acid?
(2S)-2-(methoxymethyl)-2-methyl-3-[methyl-[4-(2-methylphenyl)-2-oxochromen-7-yl]amino]propanoic acid has a molecular weight of 395.46 g/mol, XLogP of 3.94, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(methoxymethyl)-2-methyl-3-[methyl-[4-(2-methylphenyl)-2-oxochromen-7-yl]amino]propanoic acid is sourced from PubChem (CID 167498814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).