4-[[3-(carboxymethyl)-4-methyl-2-oxochromen-7-yl]amino]-4-oxo-3-(4-phenyltriazol-1-yl)butanoic acid

C24H20N4O7 — CID 58443468

IUPAC4-[[3-(carboxymethyl)-4-methyl-2-oxochromen-7-yl]amino]-4-oxo-3-(4-phenyltriazol-1-yl)butanoic acid
SMILESCc1c(CC(=O)O)c(=O)oc2cc(NC(=O)C(CC(=O)O)n3cc(-c4ccccc4)nn3)ccc12
InChIInChI=1S/C24H20N4O7/c1-13-16-8-7-15(9-20(16)35-24(34)17(13)10-21(29)30)25-23(33)19(11-22(31)32)28-12-18(26-27-28)14-5-3-2-4-6-14/h2-9,12,19H,10-11H2,1H3,(H,25,33)(H,29,30)(H,31,32)
InChIKeyDBNNXOUIXQRAIX-UHFFFAOYSA-N
MW476.45 g/mol
LogP2.64
Rot. Bonds8

About 4-[[3-(carboxymethyl)-4-methyl-2-oxochromen-7-yl]amino]-4-oxo-3-(4-phenyltriazol-1-yl)butanoic acid

4-[[3-(carboxymethyl)-4-methyl-2-oxochromen-7-yl]amino]-4-oxo-3-(4-phenyltriazol-1-yl)butanoic acid (PubChem CID 58443468) has the molecular formula C24H20N4O7 and a molecular weight of 476.45 g/mol. Its IUPAC name is 4-[[3-(carboxymethyl)-4-methyl-2-oxochromen-7-yl]amino]-4-oxo-3-(4-phenyltriazol-1-yl)butanoic acid.

Molecular Properties

Compound Name4-[[3-(carboxymethyl)-4-methyl-2-oxochromen-7-yl]amino]-4-oxo-3-(4-phenyltriazol-1-yl)butanoic acid
PubChem CID58443468
Molecular FormulaC24H20N4O7
Molecular Weight476.45 g/mol
Exact Mass476.13
IUPAC Name4-[[3-(carboxymethyl)-4-methyl-2-oxochromen-7-yl]amino]-4-oxo-3-(4-phenyltriazol-1-yl)butanoic acid
SMILESCc1c(CC(=O)O)c(=O)oc2cc(NC(=O)C(CC(=O)O)n3cc(-c4ccccc4)nn3)ccc12
InChIInChI=1S/C24H20N4O7/c1-13-16-8-7-15(9-20(16)35-24(34)17(13)10-21(29)30)25-23(33)19(11-22(31)32)28-12-18(26-27-28)14-5-3-2-4-6-14/h2-9,12,19H,10-11H2,1H3,(H,25,33)(H,29,30)(H,31,32)
InChIKeyDBNNXOUIXQRAIX-UHFFFAOYSA-N
XLogP2.64
TPSA164.62 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.45
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-[[3-(carboxymethyl)-4-methyl-2-oxochromen-7-yl]amino]-3-[4-[(1S)-1-cyclohexyl-1-[[2-(3-phenylphenyl)acetyl]amino]ethyl]triazol-1-yl]-4-oxobutanoic acid
CID 58443463
2-[4-methyl-7-(2-naphthalen-1-yloxyhexanoylamino)-2-oxochromen-3-yl]acetic acid
CID 11641403
N-[4-methyl-2-oxo-3-[2-(4-phenylpiperazin-1-yl)ethyl]chromen-7-yl]-4-phenylpiperazine-1-carboxamide
CID 154147659
2-[7-[(2-cyano-4-nitrophenyl)sulfonylamino]-4-methyl-2-oxochromen-3-yl]acetic acid
CID 86668469
(2,5-dioxopyrrolidin-1-yl) 2-[7-[(2-cyanoacetyl)amino]-4-methyl-2-oxochromen-3-yl]acetate
CID 168521162
(3R)-3-(3-carboxypropanoylamino)-4-[(4-methyl-2-oxochromen-7-yl)amino]-4-oxobutanoic acid
CID 102186404
ethyl 2-[7-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methyl-2-oxochromen-3-yl]acetate
CID 16720102
ethyl 3-[[2-(7-hydroxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]benzoate
CID 6226439
[2-oxo-3-(4-phenyltriazol-1-yl)chromen-7-yl]thiourea
CID 169356182
(2S)-2-[[2-(7-hydroxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]propanoic acid
CID 5417121
ethyl N-[3-(2-chloroethyl)-4-methyl-2-oxochromen-7-yl]carbamate
CID 152691120
7-(benzylamino)-3,4-dimethylchromen-2-one
CID 10826534

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(carboxymethyl)-4-methyl-2-oxochromen-7-yl]amino]-4-oxo-3-(4-phenyltriazol-1-yl)butanoic acid?
The IUPAC name of 4-[[3-(carboxymethyl)-4-methyl-2-oxochromen-7-yl]amino]-4-oxo-3-(4-phenyltriazol-1-yl)butanoic acid (CID 58443468) is 4-[[3-(carboxymethyl)-4-methyl-2-oxochromen-7-yl]amino]-4-oxo-3-(4-phenyltriazol-1-yl)butanoic acid.
What is the SMILES notation for 4-[[3-(carboxymethyl)-4-methyl-2-oxochromen-7-yl]amino]-4-oxo-3-(4-phenyltriazol-1-yl)butanoic acid?
The canonical SMILES for 4-[[3-(carboxymethyl)-4-methyl-2-oxochromen-7-yl]amino]-4-oxo-3-(4-phenyltriazol-1-yl)butanoic acid is Cc1c(CC(=O)O)c(=O)oc2cc(NC(=O)C(CC(=O)O)n3cc(-c4ccccc4)nn3)ccc12.
What is the InChIKey of 4-[[3-(carboxymethyl)-4-methyl-2-oxochromen-7-yl]amino]-4-oxo-3-(4-phenyltriazol-1-yl)butanoic acid?
The InChIKey is DBNNXOUIXQRAIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N4O7/c1-13-16-8-7-15(9-20(16)35-24(34)17(13)10-21(29)30)25-23(33)19(11-22(31)32)28-12-18(26-27-28)14-5-3-2-4-6-14/h2-9,12,19H,10-11H2,1H3,(H,25,33)(H,29,30)(H,31,32).
What are the key properties of 4-[[3-(carboxymethyl)-4-methyl-2-oxochromen-7-yl]amino]-4-oxo-3-(4-phenyltriazol-1-yl)butanoic acid?
4-[[3-(carboxymethyl)-4-methyl-2-oxochromen-7-yl]amino]-4-oxo-3-(4-phenyltriazol-1-yl)butanoic acid has a molecular weight of 476.45 g/mol, XLogP of 2.64, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(carboxymethyl)-4-methyl-2-oxochromen-7-yl]amino]-4-oxo-3-(4-phenyltriazol-1-yl)butanoic acid is sourced from PubChem (CID 58443468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).