3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-[[7-(diethylamino)-2-oxochromene-3-carbonyl]amino]propoxy]propanoic acid

C27H36N2O12 — CID 87184011

IUPAC3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-[[7-(diethylamino)-2-oxochromene-3-carbonyl]amino]propoxy]propanoic acid
SMILESCCN(CC)c1ccc2cc(C(=O)NC(COCCC(=O)O)(COCCC(=O)O)COCCC(=O)O)c(=O)oc2c1
InChIInChI=1S/C27H36N2O12/c1-3-29(4-2)19-6-5-18-13-20(26(37)41-21(18)14-19)25(36)28-27(15-38-10-7-22(30)31,16-39-11-8-23(32)33)17-40-12-9-24(34)35/h5-6,13-14H,3-4,7-12,15-17H2,1-2H3,(H,28,36)(H,30,31)(H,32,33)(H,34,35)
InChIKeyFBUZXDHCIUTFGP-UHFFFAOYSA-N
MW580.59 g/mol
LogP1.58
Rot. Bonds20

About 3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-[[7-(diethylamino)-2-oxochromene-3-carbonyl]amino]propoxy]propanoic acid

3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-[[7-(diethylamino)-2-oxochromene-3-carbonyl]amino]propoxy]propanoic acid (PubChem CID 87184011) has the molecular formula C27H36N2O12 and a molecular weight of 580.59 g/mol. Its IUPAC name is 3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-[[7-(diethylamino)-2-oxochromene-3-carbonyl]amino]propoxy]propanoic acid.

Molecular Properties

Compound Name3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-[[7-(diethylamino)-2-oxochromene-3-carbonyl]amino]propoxy]propanoic acid
PubChem CID87184011
Molecular FormulaC27H36N2O12
Molecular Weight580.59 g/mol
Exact Mass580.23
IUPAC Name3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-[[7-(diethylamino)-2-oxochromene-3-carbonyl]amino]propoxy]propanoic acid
SMILESCCN(CC)c1ccc2cc(C(=O)NC(COCCC(=O)O)(COCCC(=O)O)COCCC(=O)O)c(=O)oc2c1
InChIInChI=1S/C27H36N2O12/c1-3-29(4-2)19-6-5-18-13-20(26(37)41-21(18)14-19)25(36)28-27(15-38-10-7-22(30)31,16-39-11-8-23(32)33)17-40-12-9-24(34)35/h5-6,13-14H,3-4,7-12,15-17H2,1-2H3,(H,28,36)(H,30,31)(H,32,33)(H,34,35)
InChIKeyFBUZXDHCIUTFGP-UHFFFAOYSA-N
XLogP1.58
TPSA202.14 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.59
LogP ≤ 51.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

7-(diethylamino)-2-oxochromene-3-carboxylic acid
CID 87060588
12-[7-(diethylamino)-2-oxochromene-3-carbonyl]oxydodecanoic acid
CID 118604108
7-(diethylamino)-2-oxochromene-3-carbonyl iodide
CID 163528355
4-[7-(diethylamino)-2-oxochromene-3-carbonyl]benzoic acid
CID 23510542
7-(diethylamino)-N-(2-methoxyethyl)-N-methyl-2-oxochromene-3-carboxamide
CID 54453751
7-(diethylamino)-2-oxo-N-(4-propoxyphenyl)chromene-3-carboxamide
CID 2968471
4-[[7-(diethylamino)-2-oxochromene-3-carbonyl]amino]butyl dihydrogen phosphate
CID 25193373
7-(diethylamino)-2-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]chromene-3-carboxamide
CID 3231416
7-(diethylamino)-N-[(Z)-2-(2,5-dioxopyrrolidin-1-yl)ethenyl]-2-oxochromene-3-carboxamide
CID 5288792
7-(diethylamino)-N-[2-(hexanoylamino)ethyl]-2-oxochromene-3-carboxamide
CID 146294501
4-[[7-(diethylamino)-2-oxochromen-3-yl]amino]-4-oxobutanoic acid
CID 3243384
7-(diethylamino)-N-(2-ethoxyphenyl)-2-oxochromene-3-carboxamide
CID 1152097

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-[[7-(diethylamino)-2-oxochromene-3-carbonyl]amino]propoxy]propanoic acid?
The IUPAC name of 3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-[[7-(diethylamino)-2-oxochromene-3-carbonyl]amino]propoxy]propanoic acid (CID 87184011) is 3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-[[7-(diethylamino)-2-oxochromene-3-carbonyl]amino]propoxy]propanoic acid.
What is the SMILES notation for 3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-[[7-(diethylamino)-2-oxochromene-3-carbonyl]amino]propoxy]propanoic acid?
The canonical SMILES for 3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-[[7-(diethylamino)-2-oxochromene-3-carbonyl]amino]propoxy]propanoic acid is CCN(CC)c1ccc2cc(C(=O)NC(COCCC(=O)O)(COCCC(=O)O)COCCC(=O)O)c(=O)oc2c1.
What is the InChIKey of 3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-[[7-(diethylamino)-2-oxochromene-3-carbonyl]amino]propoxy]propanoic acid?
The InChIKey is FBUZXDHCIUTFGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N2O12/c1-3-29(4-2)19-6-5-18-13-20(26(37)41-21(18)14-19)25(36)28-27(15-38-10-7-22(30)31,16-39-11-8-23(32)33)17-40-12-9-24(34)35/h5-6,13-14H,3-4,7-12,15-17H2,1-2H3,(H,28,36)(H,30,31)(H,32,33)(H,34,35).
What are the key properties of 3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-[[7-(diethylamino)-2-oxochromene-3-carbonyl]amino]propoxy]propanoic acid?
3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-[[7-(diethylamino)-2-oxochromene-3-carbonyl]amino]propoxy]propanoic acid has a molecular weight of 580.59 g/mol, XLogP of 1.58, 20 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-[[7-(diethylamino)-2-oxochromene-3-carbonyl]amino]propoxy]propanoic acid is sourced from PubChem (CID 87184011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).