2-[(quinolin-8-ylcarbamoylamino)methyl]butanoic acid

C15H17N3O3 — CID 65219312

IUPAC2-[(quinolin-8-ylcarbamoylamino)methyl]butanoic acid
SMILESCCC(CNC(=O)Nc1cccc2cccnc12)C(=O)O
InChIInChI=1S/C15H17N3O3/c1-2-10(14(19)20)9-17-15(21)18-12-7-3-5-11-6-4-8-16-13(11)12/h3-8,10H,2,9H2,1H3,(H,19,20)(H2,17,18,21)
InChIKeyXQIPEWCKMLLHFP-UHFFFAOYSA-N
MW287.32 g/mol
LogP2.47
Rot. Bonds5

About 2-[(quinolin-8-ylcarbamoylamino)methyl]butanoic acid

2-[(quinolin-8-ylcarbamoylamino)methyl]butanoic acid (PubChem CID 65219312) has the molecular formula C15H17N3O3 and a molecular weight of 287.32 g/mol. Its IUPAC name is 2-[(quinolin-8-ylcarbamoylamino)methyl]butanoic acid.

Molecular Properties

Compound Name2-[(quinolin-8-ylcarbamoylamino)methyl]butanoic acid
PubChem CID65219312
Molecular FormulaC15H17N3O3
Molecular Weight287.32 g/mol
Exact Mass287.13
IUPAC Name2-[(quinolin-8-ylcarbamoylamino)methyl]butanoic acid
SMILESCCC(CNC(=O)Nc1cccc2cccnc12)C(=O)O
InChIInChI=1S/C15H17N3O3/c1-2-10(14(19)20)9-17-15(21)18-12-7-3-5-11-6-4-8-16-13(11)12/h3-8,10H,2,9H2,1H3,(H,19,20)(H2,17,18,21)
InChIKeyXQIPEWCKMLLHFP-UHFFFAOYSA-N
XLogP2.47
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-hydroxypropyl)-3-quinolin-8-ylurea
CID 47032842
1-propyl-3-quinolin-8-ylurea
CID 13078451
2-ethyl-N-quinolin-8-ylundecanamide
CID 72712401
2-[[[2-(trifluoromethyl)phenyl]carbamoylamino]methyl]butanoic acid
CID 65219510
2-[[(2-iodophenyl)carbamoylamino]methyl]butanoic acid
CID 65219782
(2R)-2-amino-N-quinolin-8-ylpentanamide
CID 103813268
2-[[(3-chloro-2-methylphenyl)carbamoylamino]methyl]butanoic acid
CID 65219270
2-ethenyl-3-ethyl-N-quinolin-8-ylpentanamide
CID 175955746
N-(2-methylpropyl)-N'-quinolin-8-yloxamide
CID 47225581
2-methyl-5-phenyl-N-quinolin-8-ylpentanamide
CID 175900489
1-(4-hydroxy-2,2-dimethylpentyl)-3-quinolin-8-ylurea
CID 111473382
1-(2-pyridin-2-ylethyl)-3-quinolin-8-ylurea
CID 47032875

Frequently Asked Questions

What is the IUPAC name of 2-[(quinolin-8-ylcarbamoylamino)methyl]butanoic acid?
The IUPAC name of 2-[(quinolin-8-ylcarbamoylamino)methyl]butanoic acid (CID 65219312) is 2-[(quinolin-8-ylcarbamoylamino)methyl]butanoic acid.
What is the SMILES notation for 2-[(quinolin-8-ylcarbamoylamino)methyl]butanoic acid?
The canonical SMILES for 2-[(quinolin-8-ylcarbamoylamino)methyl]butanoic acid is CCC(CNC(=O)Nc1cccc2cccnc12)C(=O)O.
What is the InChIKey of 2-[(quinolin-8-ylcarbamoylamino)methyl]butanoic acid?
The InChIKey is XQIPEWCKMLLHFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O3/c1-2-10(14(19)20)9-17-15(21)18-12-7-3-5-11-6-4-8-16-13(11)12/h3-8,10H,2,9H2,1H3,(H,19,20)(H2,17,18,21).
What are the key properties of 2-[(quinolin-8-ylcarbamoylamino)methyl]butanoic acid?
2-[(quinolin-8-ylcarbamoylamino)methyl]butanoic acid has a molecular weight of 287.32 g/mol, XLogP of 2.47, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(quinolin-8-ylcarbamoylamino)methyl]butanoic acid is sourced from PubChem (CID 65219312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).