3-methyl-2-[[3-(2-oxochromen-3-yl)benzoyl]amino]pentanoic acid

C22H21NO5 — CID 4838410

IUPAC3-methyl-2-[[3-(2-oxochromen-3-yl)benzoyl]amino]pentanoic acid
SMILESCCC(C)C(NC(=O)c1cccc(-c2cc3ccccc3oc2=O)c1)C(=O)O
InChIInChI=1S/C22H21NO5/c1-3-13(2)19(21(25)26)23-20(24)16-9-6-8-14(11-16)17-12-15-7-4-5-10-18(15)28-22(17)27/h4-13,19H,3H2,1-2H3,(H,23,24)(H,25,26)
InChIKeyJJIYXVXBBVJWCK-UHFFFAOYSA-N
MW379.41 g/mol
LogP3.69
Rot. Bonds6

About 3-methyl-2-[[3-(2-oxochromen-3-yl)benzoyl]amino]pentanoic acid

3-methyl-2-[[3-(2-oxochromen-3-yl)benzoyl]amino]pentanoic acid (PubChem CID 4838410) has the molecular formula C22H21NO5 and a molecular weight of 379.41 g/mol. Its IUPAC name is 3-methyl-2-[[3-(2-oxochromen-3-yl)benzoyl]amino]pentanoic acid.

Molecular Properties

Compound Name3-methyl-2-[[3-(2-oxochromen-3-yl)benzoyl]amino]pentanoic acid
PubChem CID4838410
Molecular FormulaC22H21NO5
Molecular Weight379.41 g/mol
Exact Mass379.14
IUPAC Name3-methyl-2-[[3-(2-oxochromen-3-yl)benzoyl]amino]pentanoic acid
SMILESCCC(C)C(NC(=O)c1cccc(-c2cc3ccccc3oc2=O)c1)C(=O)O
InChIInChI=1S/C22H21NO5/c1-3-13(2)19(21(25)26)23-20(24)16-9-6-8-14(11-16)17-12-15-7-4-5-10-18(15)28-22(17)27/h4-13,19H,3H2,1-2H3,(H,23,24)(H,25,26)
InChIKeyJJIYXVXBBVJWCK-UHFFFAOYSA-N
XLogP3.69
TPSA96.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.41
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-2-[[3-(2-oxochromen-3-yl)benzoyl]amino]butanoic acid
CID 4839243
(2S)-2-[[3-(2-oxochromen-3-yl)benzoyl]amino]propanoic acid
CID 7095122
(2S)-3-methyl-2-[[3-(2-oxochromen-3-yl)benzoyl]amino]butanoate
CID 7094528
3-(1-benzofuran-2-yl)-N-[(2R,3R)-1-(hydroxyamino)-3-methyl-1-oxopentan-2-yl]benzamide
CID 162656989
methyl 4-methylsulfanyl-2-[[3-(2-oxochromen-3-yl)benzoyl]amino]butanoate
CID 110210068
N-(4-methylphenyl)-3-(2-oxochromen-3-yl)benzamide
CID 4237295
N-[1-(1-adamantyl)ethyl]-3-(2-oxochromen-3-yl)benzamide
CID 3929937
3-(2-oxochromen-3-yl)-N-(4-propan-2-ylphenyl)benzamide
CID 3790128
(2S,3S)-2-[[3-(furan-3-yl)benzoyl]amino]-3-methylpentanoic acid
CID 120517399
4-[[3-(2-oxochromen-3-yl)benzoyl]amino]benzoic acid
CID 28675540
2-[(3-fluorobenzoyl)amino]-3-methylpentanoic acid
CID 16774745
2-[(3-carbamoylbenzoyl)amino]-3-methylpentanoic acid
CID 60858023

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[[3-(2-oxochromen-3-yl)benzoyl]amino]pentanoic acid?
The IUPAC name of 3-methyl-2-[[3-(2-oxochromen-3-yl)benzoyl]amino]pentanoic acid (CID 4838410) is 3-methyl-2-[[3-(2-oxochromen-3-yl)benzoyl]amino]pentanoic acid.
What is the SMILES notation for 3-methyl-2-[[3-(2-oxochromen-3-yl)benzoyl]amino]pentanoic acid?
The canonical SMILES for 3-methyl-2-[[3-(2-oxochromen-3-yl)benzoyl]amino]pentanoic acid is CCC(C)C(NC(=O)c1cccc(-c2cc3ccccc3oc2=O)c1)C(=O)O.
What is the InChIKey of 3-methyl-2-[[3-(2-oxochromen-3-yl)benzoyl]amino]pentanoic acid?
The InChIKey is JJIYXVXBBVJWCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO5/c1-3-13(2)19(21(25)26)23-20(24)16-9-6-8-14(11-16)17-12-15-7-4-5-10-18(15)28-22(17)27/h4-13,19H,3H2,1-2H3,(H,23,24)(H,25,26).
What are the key properties of 3-methyl-2-[[3-(2-oxochromen-3-yl)benzoyl]amino]pentanoic acid?
3-methyl-2-[[3-(2-oxochromen-3-yl)benzoyl]amino]pentanoic acid has a molecular weight of 379.41 g/mol, XLogP of 3.69, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[[3-(2-oxochromen-3-yl)benzoyl]amino]pentanoic acid is sourced from PubChem (CID 4838410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).