2-[[4-[(1-aminocyclobutanecarbonyl)amino]benzoyl]amino]acetic acid

C14H17N3O4 — CID 81173192

IUPAC2-[[4-[(1-aminocyclobutanecarbonyl)amino]benzoyl]amino]acetic acid
SMILESNC1(C(=O)Nc2ccc(C(=O)NCC(=O)O)cc2)CCC1
InChIInChI=1S/C14H17N3O4/c15-14(6-1-7-14)13(21)17-10-4-2-9(3-5-10)12(20)16-8-11(18)19/h2-5H,1,6-8,15H2,(H,16,20)(H,17,21)(H,18,19)
InChIKeyOBTYSZRVLFTBSL-UHFFFAOYSA-N
MW291.31 g/mol
LogP0.32
Rot. Bonds5

About 2-[[4-[(1-aminocyclobutanecarbonyl)amino]benzoyl]amino]acetic acid

2-[[4-[(1-aminocyclobutanecarbonyl)amino]benzoyl]amino]acetic acid (PubChem CID 81173192) has the molecular formula C14H17N3O4 and a molecular weight of 291.31 g/mol. Its IUPAC name is 2-[[4-[(1-aminocyclobutanecarbonyl)amino]benzoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[4-[(1-aminocyclobutanecarbonyl)amino]benzoyl]amino]acetic acid
PubChem CID81173192
Molecular FormulaC14H17N3O4
Molecular Weight291.31 g/mol
Exact Mass291.12
IUPAC Name2-[[4-[(1-aminocyclobutanecarbonyl)amino]benzoyl]amino]acetic acid
SMILESNC1(C(=O)Nc2ccc(C(=O)NCC(=O)O)cc2)CCC1
InChIInChI=1S/C14H17N3O4/c15-14(6-1-7-14)13(21)17-10-4-2-9(3-5-10)12(20)16-8-11(18)19/h2-5H,1,6-8,15H2,(H,16,20)(H,17,21)(H,18,19)
InChIKeyOBTYSZRVLFTBSL-UHFFFAOYSA-N
XLogP0.32
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 50.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(1-aminocyclopropanecarbonyl)amino]-N-methylbenzamide
CID 65466580
2-[[4-[[1-(3-fluorophenyl)cyclopentanecarbonyl]amino]benzoyl]amino]acetic acid
CID 45435122
4-[(1-aminocyclohexanecarbonyl)amino]-N-(2-methylbutan-2-yl)benzamide
CID 119297478
4-[(1-aminocyclopropanecarbonyl)amino]-N-[2-(diethylamino)ethyl]benzamide;dihydrochloride
CID 119827819
3-[(1-aminocyclohexanecarbonyl)amino]-N-(2-amino-2-oxoethyl)benzamide
CID 119284430
1-amino-N-[4-(hydroxymethyl)phenyl]cyclohexane-1-carboxamide
CID 113397756
1-amino-N-(4-ethylphenyl)cyclopentane-1-carboxamide
CID 60867224
2-[[4-[(3,4-diaminobenzoyl)amino]benzoyl]amino]acetic acid
CID 142911227
4-[(1-aminocyclopentanecarbonyl)amino]-N,N-bis(prop-2-enyl)benzamide
CID 119298023
2-[[4-(dimethylcarbamoylamino)benzoyl]amino]acetic acid
CID 61196082
2-[[2-[(4-acetamidobenzoyl)amino]acetyl]amino]acetic acid
CID 43465277
4-[(1-aminocyclopentanecarbonyl)amino]-N-(oxan-4-yl)benzamide
CID 119338734

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(1-aminocyclobutanecarbonyl)amino]benzoyl]amino]acetic acid?
The IUPAC name of 2-[[4-[(1-aminocyclobutanecarbonyl)amino]benzoyl]amino]acetic acid (CID 81173192) is 2-[[4-[(1-aminocyclobutanecarbonyl)amino]benzoyl]amino]acetic acid.
What is the SMILES notation for 2-[[4-[(1-aminocyclobutanecarbonyl)amino]benzoyl]amino]acetic acid?
The canonical SMILES for 2-[[4-[(1-aminocyclobutanecarbonyl)amino]benzoyl]amino]acetic acid is NC1(C(=O)Nc2ccc(C(=O)NCC(=O)O)cc2)CCC1.
What is the InChIKey of 2-[[4-[(1-aminocyclobutanecarbonyl)amino]benzoyl]amino]acetic acid?
The InChIKey is OBTYSZRVLFTBSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O4/c15-14(6-1-7-14)13(21)17-10-4-2-9(3-5-10)12(20)16-8-11(18)19/h2-5H,1,6-8,15H2,(H,16,20)(H,17,21)(H,18,19).
What are the key properties of 2-[[4-[(1-aminocyclobutanecarbonyl)amino]benzoyl]amino]acetic acid?
2-[[4-[(1-aminocyclobutanecarbonyl)amino]benzoyl]amino]acetic acid has a molecular weight of 291.31 g/mol, XLogP of 0.32, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(1-aminocyclobutanecarbonyl)amino]benzoyl]amino]acetic acid is sourced from PubChem (CID 81173192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).