2-[[2-(8-aminoquinolin-2-yl)acetyl]amino]-4-methylpentanoic acid

C17H21N3O3 — CID 110451199

IUPAC2-[[2-(8-aminoquinolin-2-yl)acetyl]amino]-4-methylpentanoic acid
SMILESCC(C)CC(NC(=O)Cc1ccc2cccc(N)c2n1)C(=O)O
InChIInChI=1S/C17H21N3O3/c1-10(2)8-14(17(22)23)20-15(21)9-12-7-6-11-4-3-5-13(18)16(11)19-12/h3-7,10,14H,8-9,18H2,1-2H3,(H,20,21)(H,22,23)
InChIKeyJFJHFCWBTUQQGT-UHFFFAOYSA-N
MW315.37 g/mol
LogP1.98
Rot. Bonds6

About 2-[[2-(8-aminoquinolin-2-yl)acetyl]amino]-4-methylpentanoic acid

2-[[2-(8-aminoquinolin-2-yl)acetyl]amino]-4-methylpentanoic acid (PubChem CID 110451199) has the molecular formula C17H21N3O3 and a molecular weight of 315.37 g/mol. Its IUPAC name is 2-[[2-(8-aminoquinolin-2-yl)acetyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[[2-(8-aminoquinolin-2-yl)acetyl]amino]-4-methylpentanoic acid
PubChem CID110451199
Molecular FormulaC17H21N3O3
Molecular Weight315.37 g/mol
Exact Mass315.16
IUPAC Name2-[[2-(8-aminoquinolin-2-yl)acetyl]amino]-4-methylpentanoic acid
SMILESCC(C)CC(NC(=O)Cc1ccc2cccc(N)c2n1)C(=O)O
InChIInChI=1S/C17H21N3O3/c1-10(2)8-14(17(22)23)20-15(21)9-12-7-6-11-4-3-5-13(18)16(11)19-12/h3-7,10,14H,8-9,18H2,1-2H3,(H,20,21)(H,22,23)
InChIKeyJFJHFCWBTUQQGT-UHFFFAOYSA-N
XLogP1.98
TPSA105.31 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 2-[[2-(8-aminoquinolin-2-yl)acetyl]amino]-4-methylpentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(8-aminoquinolin-2-yl)-N-(2-hydroxypropyl)acetamide
CID 82547391
4-methyl-2-[(2-naphthalen-2-ylacetyl)amino]pentanoic acid
CID 18070230
(2R)-2-[3-(2-aminophenyl)propanoylamino]-4-methylpentanoic acid
CID 107273040
2-(8-aminoquinolin-2-yl)-N-butylacetamide
CID 82547447
2-(8-aminoquinolin-2-yl)-N-[(4-methoxyphenyl)methyl]acetamide
CID 110451276
(2S)-2-[[2-[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]acetyl]amino]-4-methylpentanoic acid
CID 29131429
(2S)-4-methyl-2-[[2-(1,2-oxazol-3-yl)acetyl]amino]pentanoic acid
CID 119360778
(2S)-2-[[2-(2-amino-4-chlorophenyl)acetyl]amino]-4-methylpentanoic acid
CID 142782866
(2S)-4-methyl-2-[[(2S)-4-methyl-2-[(2-phenylacetyl)amino]pentanoyl]amino]pentanoic acid
CID 40551448
(2S)-2-[[2-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]acetyl]amino]-4-methylpentanoic acid;methanethiol
CID 142371292
3-hydroxy-2-[(2-quinolin-2-ylacetyl)amino]propanoic acid
CID 110464190
(2R)-4-methyl-2-[[2-(3-propan-2-yloxyphenyl)acetyl]amino]pentanoic acid
CID 119363288

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(8-aminoquinolin-2-yl)acetyl]amino]-4-methylpentanoic acid?
The IUPAC name of 2-[[2-(8-aminoquinolin-2-yl)acetyl]amino]-4-methylpentanoic acid (CID 110451199) is 2-[[2-(8-aminoquinolin-2-yl)acetyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[[2-(8-aminoquinolin-2-yl)acetyl]amino]-4-methylpentanoic acid?
The canonical SMILES for 2-[[2-(8-aminoquinolin-2-yl)acetyl]amino]-4-methylpentanoic acid is CC(C)CC(NC(=O)Cc1ccc2cccc(N)c2n1)C(=O)O.
What is the InChIKey of 2-[[2-(8-aminoquinolin-2-yl)acetyl]amino]-4-methylpentanoic acid?
The InChIKey is JFJHFCWBTUQQGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3/c1-10(2)8-14(17(22)23)20-15(21)9-12-7-6-11-4-3-5-13(18)16(11)19-12/h3-7,10,14H,8-9,18H2,1-2H3,(H,20,21)(H,22,23).
What are the key properties of 2-[[2-(8-aminoquinolin-2-yl)acetyl]amino]-4-methylpentanoic acid?
2-[[2-(8-aminoquinolin-2-yl)acetyl]amino]-4-methylpentanoic acid has a molecular weight of 315.37 g/mol, XLogP of 1.98, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(8-aminoquinolin-2-yl)acetyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 110451199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).