3-[[3-(4-chlorophenyl)-2-[[2-(7-methoxy-4,8-dimethyl-2-oxochromen-3-yl)acetyl]amino]propanoyl]amino]propanoic acid

C26H27ClN2O7 — CID 4837747

IUPAC3-[[3-(4-chlorophenyl)-2-[[2-(7-methoxy-4,8-dimethyl-2-oxochromen-3-yl)acetyl]amino]propanoyl]amino]propanoic acid
SMILESCOc1ccc2c(C)c(CC(=O)NC(Cc3ccc(Cl)cc3)C(=O)NCCC(=O)O)c(=O)oc2c1C
InChIInChI=1S/C26H27ClN2O7/c1-14-18-8-9-21(35-3)15(2)24(18)36-26(34)19(14)13-22(30)29-20(25(33)28-11-10-23(31)32)12-16-4-6-17(27)7-5-16/h4-9,20H,10-13H2,1-3H3,(H,28,33)(H,29,30)(H,31,32)
InChIKeyZOOOEWBQRVYCKA-UHFFFAOYSA-N
MW514.96 g/mol
LogP2.93
Rot. Bonds10

About 3-[[3-(4-chlorophenyl)-2-[[2-(7-methoxy-4,8-dimethyl-2-oxochromen-3-yl)acetyl]amino]propanoyl]amino]propanoic acid

3-[[3-(4-chlorophenyl)-2-[[2-(7-methoxy-4,8-dimethyl-2-oxochromen-3-yl)acetyl]amino]propanoyl]amino]propanoic acid (PubChem CID 4837747) has the molecular formula C26H27ClN2O7 and a molecular weight of 514.96 g/mol. Its IUPAC name is 3-[[3-(4-chlorophenyl)-2-[[2-(7-methoxy-4,8-dimethyl-2-oxochromen-3-yl)acetyl]amino]propanoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[3-(4-chlorophenyl)-2-[[2-(7-methoxy-4,8-dimethyl-2-oxochromen-3-yl)acetyl]amino]propanoyl]amino]propanoic acid
PubChem CID4837747
Molecular FormulaC26H27ClN2O7
Molecular Weight514.96 g/mol
Exact Mass514.15
IUPAC Name3-[[3-(4-chlorophenyl)-2-[[2-(7-methoxy-4,8-dimethyl-2-oxochromen-3-yl)acetyl]amino]propanoyl]amino]propanoic acid
SMILESCOc1ccc2c(C)c(CC(=O)NC(Cc3ccc(Cl)cc3)C(=O)NCCC(=O)O)c(=O)oc2c1C
InChIInChI=1S/C26H27ClN2O7/c1-14-18-8-9-21(35-3)15(2)24(18)36-26(34)19(14)13-22(30)29-20(25(33)28-11-10-23(31)32)12-16-4-6-17(27)7-5-16/h4-9,20H,10-13H2,1-3H3,(H,28,33)(H,29,30)(H,31,32)
InChIKeyZOOOEWBQRVYCKA-UHFFFAOYSA-N
XLogP2.93
TPSA134.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.96
LogP ≤ 52.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-(4-chlorophenyl)-2-[[2-(7-methoxy-4,8-dimethyl-2-oxochromen-3-yl)acetyl]amino]propanoyl]amino]propanoic acid?
The IUPAC name of 3-[[3-(4-chlorophenyl)-2-[[2-(7-methoxy-4,8-dimethyl-2-oxochromen-3-yl)acetyl]amino]propanoyl]amino]propanoic acid (CID 4837747) is 3-[[3-(4-chlorophenyl)-2-[[2-(7-methoxy-4,8-dimethyl-2-oxochromen-3-yl)acetyl]amino]propanoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[3-(4-chlorophenyl)-2-[[2-(7-methoxy-4,8-dimethyl-2-oxochromen-3-yl)acetyl]amino]propanoyl]amino]propanoic acid?
The canonical SMILES for 3-[[3-(4-chlorophenyl)-2-[[2-(7-methoxy-4,8-dimethyl-2-oxochromen-3-yl)acetyl]amino]propanoyl]amino]propanoic acid is COc1ccc2c(C)c(CC(=O)NC(Cc3ccc(Cl)cc3)C(=O)NCCC(=O)O)c(=O)oc2c1C.
What is the InChIKey of 3-[[3-(4-chlorophenyl)-2-[[2-(7-methoxy-4,8-dimethyl-2-oxochromen-3-yl)acetyl]amino]propanoyl]amino]propanoic acid?
The InChIKey is ZOOOEWBQRVYCKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN2O7/c1-14-18-8-9-21(35-3)15(2)24(18)36-26(34)19(14)13-22(30)29-20(25(33)28-11-10-23(31)32)12-16-4-6-17(27)7-5-16/h4-9,20H,10-13H2,1-3H3,(H,28,33)(H,29,30)(H,31,32).
What are the key properties of 3-[[3-(4-chlorophenyl)-2-[[2-(7-methoxy-4,8-dimethyl-2-oxochromen-3-yl)acetyl]amino]propanoyl]amino]propanoic acid?
3-[[3-(4-chlorophenyl)-2-[[2-(7-methoxy-4,8-dimethyl-2-oxochromen-3-yl)acetyl]amino]propanoyl]amino]propanoic acid has a molecular weight of 514.96 g/mol, XLogP of 2.93, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(4-chlorophenyl)-2-[[2-(7-methoxy-4,8-dimethyl-2-oxochromen-3-yl)acetyl]amino]propanoyl]amino]propanoic acid is sourced from PubChem (CID 4837747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).