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

C21H19NO5 — CID 4839243

IUPAC3-methyl-2-[[3-(2-oxochromen-3-yl)benzoyl]amino]butanoic acid
SMILESCC(C)C(NC(=O)c1cccc(-c2cc3ccccc3oc2=O)c1)C(=O)O
InChIInChI=1S/C21H19NO5/c1-12(2)18(20(24)25)22-19(23)15-8-5-7-13(10-15)16-11-14-6-3-4-9-17(14)27-21(16)26/h3-12,18H,1-2H3,(H,22,23)(H,24,25)
InChIKeyOOZHSSNQJXNZNS-UHFFFAOYSA-N
MW365.39 g/mol
LogP3.30
Rot. Bonds5

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

3-methyl-2-[[3-(2-oxochromen-3-yl)benzoyl]amino]butanoic acid (PubChem CID 4839243) has the molecular formula C21H19NO5 and a molecular weight of 365.39 g/mol. Its IUPAC name is 3-methyl-2-[[3-(2-oxochromen-3-yl)benzoyl]amino]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[[3-(2-oxochromen-3-yl)benzoyl]amino]butanoic acid
PubChem CID4839243
Molecular FormulaC21H19NO5
Molecular Weight365.39 g/mol
Exact Mass365.13
IUPAC Name3-methyl-2-[[3-(2-oxochromen-3-yl)benzoyl]amino]butanoic acid
SMILESCC(C)C(NC(=O)c1cccc(-c2cc3ccccc3oc2=O)c1)C(=O)O
InChIInChI=1S/C21H19NO5/c1-12(2)18(20(24)25)22-19(23)15-8-5-7-13(10-15)16-11-14-6-3-4-9-17(14)27-21(16)26/h3-12,18H,1-2H3,(H,22,23)(H,24,25)
InChIKeyOOZHSSNQJXNZNS-UHFFFAOYSA-N
XLogP3.30
TPSA96.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 53.30
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]pentanoic acid
CID 4838410
(2S)-3-methyl-2-[[3-(2-oxochromen-3-yl)benzoyl]amino]butanoate
CID 7094528
(2S)-2-[[3-(2-oxochromen-3-yl)benzoyl]amino]propanoic acid
CID 7095122
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
4-[[3-(2-oxochromen-3-yl)benzoyl]amino]benzoic acid
CID 28675540
N-(4-methylphenyl)-3-(2-oxochromen-3-yl)benzamide
CID 4237295
methyl 4-methylsulfanyl-2-[[3-(2-oxochromen-3-yl)benzoyl]amino]butanoate
CID 110210068
N-[4-[(4-tert-butylbenzoyl)amino]phenyl]-3-(2-oxochromen-3-yl)benzamide
CID 3659488
methyl (2S)-3-methyl-2-[[3-(2-oxochromen-3-yl)phenyl]carbamoylamino]butanoate
CID 7094818
N-(3-chloro-4-methylphenyl)-3-(2-oxochromen-3-yl)benzamide
CID 5114053
N-[4-(diethylaminomethyl)phenyl]-3-(2-oxochromen-3-yl)benzamide
CID 3364599

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[[3-(2-oxochromen-3-yl)benzoyl]amino]butanoic acid?
The IUPAC name of 3-methyl-2-[[3-(2-oxochromen-3-yl)benzoyl]amino]butanoic acid (CID 4839243) is 3-methyl-2-[[3-(2-oxochromen-3-yl)benzoyl]amino]butanoic acid.
What is the SMILES notation for 3-methyl-2-[[3-(2-oxochromen-3-yl)benzoyl]amino]butanoic acid?
The canonical SMILES for 3-methyl-2-[[3-(2-oxochromen-3-yl)benzoyl]amino]butanoic acid is CC(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]butanoic acid?
The InChIKey is OOZHSSNQJXNZNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO5/c1-12(2)18(20(24)25)22-19(23)15-8-5-7-13(10-15)16-11-14-6-3-4-9-17(14)27-21(16)26/h3-12,18H,1-2H3,(H,22,23)(H,24,25).
What are the key properties of 3-methyl-2-[[3-(2-oxochromen-3-yl)benzoyl]amino]butanoic acid?
3-methyl-2-[[3-(2-oxochromen-3-yl)benzoyl]amino]butanoic acid has a molecular weight of 365.39 g/mol, XLogP of 3.30, 5 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]butanoic acid is sourced from PubChem (CID 4839243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).