5-[[1-(aminomethyl)cyclobutanecarbonyl]amino]-2,3-dimethylbenzoic acid

C15H20N2O3 — CID 115448528

IUPAC5-[[1-(aminomethyl)cyclobutanecarbonyl]amino]-2,3-dimethylbenzoic acid
SMILESCc1cc(NC(=O)C2(CN)CCC2)cc(C(=O)O)c1C
InChIInChI=1S/C15H20N2O3/c1-9-6-11(7-12(10(9)2)13(18)19)17-14(20)15(8-16)4-3-5-15/h6-7H,3-5,8,16H2,1-2H3,(H,17,20)(H,18,19)
InChIKeyFVJMMVNQNAEGHK-UHFFFAOYSA-N
MW276.34 g/mol
LogP2.07
Rot. Bonds4

About 5-[[1-(aminomethyl)cyclobutanecarbonyl]amino]-2,3-dimethylbenzoic acid

5-[[1-(aminomethyl)cyclobutanecarbonyl]amino]-2,3-dimethylbenzoic acid (PubChem CID 115448528) has the molecular formula C15H20N2O3 and a molecular weight of 276.34 g/mol. Its IUPAC name is 5-[[1-(aminomethyl)cyclobutanecarbonyl]amino]-2,3-dimethylbenzoic acid.

Molecular Properties

Compound Name5-[[1-(aminomethyl)cyclobutanecarbonyl]amino]-2,3-dimethylbenzoic acid
PubChem CID115448528
Molecular FormulaC15H20N2O3
Molecular Weight276.34 g/mol
Exact Mass276.15
IUPAC Name5-[[1-(aminomethyl)cyclobutanecarbonyl]amino]-2,3-dimethylbenzoic acid
SMILESCc1cc(NC(=O)C2(CN)CCC2)cc(C(=O)O)c1C
InChIInChI=1S/C15H20N2O3/c1-9-6-11(7-12(10(9)2)13(18)19)17-14(20)15(8-16)4-3-5-15/h6-7H,3-5,8,16H2,1-2H3,(H,17,20)(H,18,19)
InChIKeyFVJMMVNQNAEGHK-UHFFFAOYSA-N
XLogP2.07
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 52.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

5-[[1-(aminomethyl)cyclobutanecarbonyl]amino]-2-hydroxybenzoic acid
CID 115448230
5-[[1-(aminomethyl)cyclobutanecarbonyl]amino]-2-bromobenzoic acid
CID 115448782
5-[[1-(aminomethyl)cyclopentanecarbonyl]amino]-2-fluorobenzoic acid
CID 115434908
3-[[1-(aminomethyl)cyclobutanecarbonyl]amino]-5-bromobenzoic acid
CID 115448769
5-[[2-(1-methoxycyclobutyl)acetyl]amino]-2,3-dimethylbenzoic acid
CID 103555614
1-(aminomethyl)-N-(3,5-dimethoxyphenyl)cyclobutane-1-carboxamide
CID 80588722
5-(4-aminobutanoylamino)-2,3-dimethylbenzoic acid
CID 63020000
5-[(3-aminooxolane-3-carbonyl)amino]-2,3-dimethylbenzoic acid
CID 64892399
1-(aminomethyl)-N-(2,4,6-trimethylphenyl)cyclobutane-1-carboxamide
CID 80587408
5-acetamido-2,3-dimethylbenzoic acid
CID 63020849
3-[[1-(aminomethyl)cyclobutanecarbonyl]amino]-4-methylbenzoic acid
CID 115447773
4-[[1-(aminomethyl)cyclopentanecarbonyl]amino]-2-chlorobenzoic acid
CID 115435206

Frequently Asked Questions

What is the IUPAC name of 5-[[1-(aminomethyl)cyclobutanecarbonyl]amino]-2,3-dimethylbenzoic acid?
The IUPAC name of 5-[[1-(aminomethyl)cyclobutanecarbonyl]amino]-2,3-dimethylbenzoic acid (CID 115448528) is 5-[[1-(aminomethyl)cyclobutanecarbonyl]amino]-2,3-dimethylbenzoic acid.
What is the SMILES notation for 5-[[1-(aminomethyl)cyclobutanecarbonyl]amino]-2,3-dimethylbenzoic acid?
The canonical SMILES for 5-[[1-(aminomethyl)cyclobutanecarbonyl]amino]-2,3-dimethylbenzoic acid is Cc1cc(NC(=O)C2(CN)CCC2)cc(C(=O)O)c1C.
What is the InChIKey of 5-[[1-(aminomethyl)cyclobutanecarbonyl]amino]-2,3-dimethylbenzoic acid?
The InChIKey is FVJMMVNQNAEGHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3/c1-9-6-11(7-12(10(9)2)13(18)19)17-14(20)15(8-16)4-3-5-15/h6-7H,3-5,8,16H2,1-2H3,(H,17,20)(H,18,19).
What are the key properties of 5-[[1-(aminomethyl)cyclobutanecarbonyl]amino]-2,3-dimethylbenzoic acid?
5-[[1-(aminomethyl)cyclobutanecarbonyl]amino]-2,3-dimethylbenzoic acid has a molecular weight of 276.34 g/mol, XLogP of 2.07, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-(aminomethyl)cyclobutanecarbonyl]amino]-2,3-dimethylbenzoic acid is sourced from PubChem (CID 115448528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).