5-[[2-(1-methoxycyclobutyl)acetyl]amino]-2,3-dimethylbenzoic acid

C16H21NO4 — CID 103555614

IUPAC5-[[2-(1-methoxycyclobutyl)acetyl]amino]-2,3-dimethylbenzoic acid
SMILESCOC1(CC(=O)Nc2cc(C)c(C)c(C(=O)O)c2)CCC1
InChIInChI=1S/C16H21NO4/c1-10-7-12(8-13(11(10)2)15(19)20)17-14(18)9-16(21-3)5-4-6-16/h7-8H,4-6,9H2,1-3H3,(H,17,18)(H,19,20)
InChIKeyVUALDWRCRIILHI-UHFFFAOYSA-N
MW291.35 g/mol
LogP2.90
Rot. Bonds5

About 5-[[2-(1-methoxycyclobutyl)acetyl]amino]-2,3-dimethylbenzoic acid

5-[[2-(1-methoxycyclobutyl)acetyl]amino]-2,3-dimethylbenzoic acid (PubChem CID 103555614) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is 5-[[2-(1-methoxycyclobutyl)acetyl]amino]-2,3-dimethylbenzoic acid.

Molecular Properties

Compound Name5-[[2-(1-methoxycyclobutyl)acetyl]amino]-2,3-dimethylbenzoic acid
PubChem CID103555614
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name5-[[2-(1-methoxycyclobutyl)acetyl]amino]-2,3-dimethylbenzoic acid
SMILESCOC1(CC(=O)Nc2cc(C)c(C)c(C(=O)O)c2)CCC1
InChIInChI=1S/C16H21NO4/c1-10-7-12(8-13(11(10)2)15(19)20)17-14(18)9-16(21-3)5-4-6-16/h7-8H,4-6,9H2,1-3H3,(H,17,18)(H,19,20)
InChIKeyVUALDWRCRIILHI-UHFFFAOYSA-N
XLogP2.90
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-methoxy-4-[[2-(1-methoxycyclobutyl)acetyl]amino]benzoic acid
CID 107208665
3-[[2-(1-methoxycyclobutyl)acetyl]amino]-4-methylbenzoic acid
CID 103555485
4-[[2-(1-methoxycyclobutyl)acetyl]amino]-3-methylbenzoic acid
CID 103555498
5-[[1-(aminomethyl)cyclobutanecarbonyl]amino]-2,3-dimethylbenzoic acid
CID 115448528
5-[[2-(cyclopentylamino)acetyl]amino]-2,3-dimethylbenzoic acid
CID 63020173
5-acetamido-2,3-dimethylbenzoic acid
CID 63020849
2,3-dimethyl-5-[3-(methylamino)propanoylamino]benzoic acid
CID 63021225
N-(5-amino-4-methyl-2-pyridinyl)-2-(1-methoxycyclobutyl)acetamide
CID 103555420
N-(3-amino-2,6-dimethylphenyl)-2-(1-methoxycyclobutyl)acetamide
CID 103555368
5-(4-aminobutanoylamino)-2,3-dimethylbenzoic acid
CID 63020000
5-[(3-amino-3-methylbutanoyl)amino]-2,3-dimethylbenzoic acid
CID 64676851
5-[(3-aminooxolane-3-carbonyl)amino]-2,3-dimethylbenzoic acid
CID 64892399

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(1-methoxycyclobutyl)acetyl]amino]-2,3-dimethylbenzoic acid?
The IUPAC name of 5-[[2-(1-methoxycyclobutyl)acetyl]amino]-2,3-dimethylbenzoic acid (CID 103555614) is 5-[[2-(1-methoxycyclobutyl)acetyl]amino]-2,3-dimethylbenzoic acid.
What is the SMILES notation for 5-[[2-(1-methoxycyclobutyl)acetyl]amino]-2,3-dimethylbenzoic acid?
The canonical SMILES for 5-[[2-(1-methoxycyclobutyl)acetyl]amino]-2,3-dimethylbenzoic acid is COC1(CC(=O)Nc2cc(C)c(C)c(C(=O)O)c2)CCC1.
What is the InChIKey of 5-[[2-(1-methoxycyclobutyl)acetyl]amino]-2,3-dimethylbenzoic acid?
The InChIKey is VUALDWRCRIILHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c1-10-7-12(8-13(11(10)2)15(19)20)17-14(18)9-16(21-3)5-4-6-16/h7-8H,4-6,9H2,1-3H3,(H,17,18)(H,19,20).
What are the key properties of 5-[[2-(1-methoxycyclobutyl)acetyl]amino]-2,3-dimethylbenzoic acid?
5-[[2-(1-methoxycyclobutyl)acetyl]amino]-2,3-dimethylbenzoic acid has a molecular weight of 291.35 g/mol, XLogP of 2.90, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(1-methoxycyclobutyl)acetyl]amino]-2,3-dimethylbenzoic acid is sourced from PubChem (CID 103555614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).