(2S)-2-[(8-aminoquinoline-5-carbonyl)-methylamino]propanoic acid

C14H15N3O3 — CID 142312021

IUPAC(2S)-2-[(8-aminoquinoline-5-carbonyl)-methylamino]propanoic acid
SMILESC[C@@H](C(=O)O)N(C)C(=O)c1ccc(N)c2ncccc12
InChIInChI=1S/C14H15N3O3/c1-8(14(19)20)17(2)13(18)10-5-6-11(15)12-9(10)4-3-7-16-12/h3-8H,15H2,1-2H3,(H,19,20)/t8-/m0/s1
InChIKeyBSAYARZUOFLFFS-QMMMGPOBSA-N
MW273.29 g/mol
LogP1.36
Rot. Bonds3

About (2S)-2-[(8-aminoquinoline-5-carbonyl)-methylamino]propanoic acid

(2S)-2-[(8-aminoquinoline-5-carbonyl)-methylamino]propanoic acid (PubChem CID 142312021) has the molecular formula C14H15N3O3 and a molecular weight of 273.29 g/mol. Its IUPAC name is (2S)-2-[(8-aminoquinoline-5-carbonyl)-methylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(8-aminoquinoline-5-carbonyl)-methylamino]propanoic acid
PubChem CID142312021
Molecular FormulaC14H15N3O3
Molecular Weight273.29 g/mol
Exact Mass273.11
IUPAC Name(2S)-2-[(8-aminoquinoline-5-carbonyl)-methylamino]propanoic acid
SMILESC[C@@H](C(=O)O)N(C)C(=O)c1ccc(N)c2ncccc12
InChIInChI=1S/C14H15N3O3/c1-8(14(19)20)17(2)13(18)10-5-6-11(15)12-9(10)4-3-7-16-12/h3-8H,15H2,1-2H3,(H,19,20)/t8-/m0/s1
InChIKeyBSAYARZUOFLFFS-QMMMGPOBSA-N
XLogP1.36
TPSA96.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.29
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

8-aminoquinoline-5-carboxylate
CID 131744145
5-N-[1-(dimethylamino)propan-2-yl]quinoline-5,8-diamine
CID 82945198
2-[(2-chlorobenzoyl)-methylamino]propanoic acid
CID 62626876
5-propan-2-ylsulfanylquinolin-8-amine
CID 60886799
2-[(4-bromo-2-hydroxybenzoyl)-methylamino]propanoic acid
CID 62627469
2-[methyl-(4-methylpyridine-3-carbonyl)amino]propanoic acid
CID 110836421
5-N-cyclopentyl-5-N-methylquinoline-5,8-diamine
CID 43382838
2-(5-aminoquinolin-8-yl)oxy-N,N-dimethylpropanamide
CID 60865141
5-propan-2-yloxyquinolin-8-amine
CID 43449641
5-N-propan-2-yl-5-N-propylquinoline-5,8-diamine
CID 43382839
(2S)-2-[(8-aminoquinoline-5-carbonyl)-methylamino]propanoic acid;(3E,5E,8R)-21-chloro-8,15-dihydroxy-22-methoxy-3,19-dimethyl-11-oxa-14-thia-9,19-diazatricyclo[18.3.1.18,12]pentacosa-1(24),3,5,20,22-pentaene-10,18-dione
CID 145163632
2-(8-aminoquinolin-5-yl)oxy-N-butan-2-ylacetamide
CID 116524797

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(8-aminoquinoline-5-carbonyl)-methylamino]propanoic acid?
The IUPAC name of (2S)-2-[(8-aminoquinoline-5-carbonyl)-methylamino]propanoic acid (CID 142312021) is (2S)-2-[(8-aminoquinoline-5-carbonyl)-methylamino]propanoic acid.
What is the SMILES notation for (2S)-2-[(8-aminoquinoline-5-carbonyl)-methylamino]propanoic acid?
The canonical SMILES for (2S)-2-[(8-aminoquinoline-5-carbonyl)-methylamino]propanoic acid is C[C@@H](C(=O)O)N(C)C(=O)c1ccc(N)c2ncccc12.
What is the InChIKey of (2S)-2-[(8-aminoquinoline-5-carbonyl)-methylamino]propanoic acid?
The InChIKey is BSAYARZUOFLFFS-QMMMGPOBSA-N. The full InChI is InChI=1S/C14H15N3O3/c1-8(14(19)20)17(2)13(18)10-5-6-11(15)12-9(10)4-3-7-16-12/h3-8H,15H2,1-2H3,(H,19,20)/t8-/m0/s1.
What are the key properties of (2S)-2-[(8-aminoquinoline-5-carbonyl)-methylamino]propanoic acid?
(2S)-2-[(8-aminoquinoline-5-carbonyl)-methylamino]propanoic acid has a molecular weight of 273.29 g/mol, XLogP of 1.36, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(8-aminoquinoline-5-carbonyl)-methylamino]propanoic acid is sourced from PubChem (CID 142312021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).