(2S)-3-[(2-aminoacetyl)amino]-2-quinolin-3-ylpropanoic acid;dihydrochloride

C14H17Cl2N3O3 — CID 70246118

IUPAC(2S)-3-[(2-aminoacetyl)amino]-2-quinolin-3-ylpropanoic acid;dihydrochloride
SMILESCl.Cl.NCC(=O)NC[C@@H](C(=O)O)c1cnc2ccccc2c1
InChIInChI=1S/C14H15N3O3.2ClH/c15-6-13(18)17-8-11(14(19)20)10-5-9-3-1-2-4-12(9)16-7-10;;/h1-5,7,11H,6,8,15H2,(H,17,18)(H,19,20);2*1H/t11-;;/m1../s1
InChIKeyYNMXWRRQTAHZGC-NVJADKKVSA-N
MW346.21 g/mol
LogP1.32
Rot. Bonds5

About (2S)-3-[(2-aminoacetyl)amino]-2-quinolin-3-ylpropanoic acid;dihydrochloride

(2S)-3-[(2-aminoacetyl)amino]-2-quinolin-3-ylpropanoic acid;dihydrochloride (PubChem CID 70246118) has the molecular formula C14H17Cl2N3O3 and a molecular weight of 346.21 g/mol. Its IUPAC name is (2S)-3-[(2-aminoacetyl)amino]-2-quinolin-3-ylpropanoic acid;dihydrochloride.

Molecular Properties

Compound Name(2S)-3-[(2-aminoacetyl)amino]-2-quinolin-3-ylpropanoic acid;dihydrochloride
PubChem CID70246118
Molecular FormulaC14H17Cl2N3O3
Molecular Weight346.21 g/mol
Exact Mass345.06
IUPAC Name(2S)-3-[(2-aminoacetyl)amino]-2-quinolin-3-ylpropanoic acid;dihydrochloride
SMILESCl.Cl.NCC(=O)NC[C@@H](C(=O)O)c1cnc2ccccc2c1
InChIInChI=1S/C14H15N3O3.2ClH/c15-6-13(18)17-8-11(14(19)20)10-5-9-3-1-2-4-12(9)16-7-10;;/h1-5,7,11H,6,8,15H2,(H,17,18)(H,19,20);2*1H/t11-;;/m1../s1
InChIKeyYNMXWRRQTAHZGC-NVJADKKVSA-N
XLogP1.32
TPSA105.31 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.21
LogP ≤ 51.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(2-aminoacetyl)amino]-3-quinolin-3-ylpropanoic acid
CID 70246115
2-quinolin-3-ylbutanamide
CID 154121490
benzyl N-(2,3-dihydroxy-3-quinolin-3-ylpropyl)carbamate
CID 171856136
2-[[2-carboxy-2-(4-quinolin-3-ylphenyl)ethyl]amino]-4-methylpentanoic acid
CID 70085837
ethyl (3S)-3-amino-3-quinolin-3-ylpropanoate
CID 34177500
2-amino-2-quinolin-3-ylethanol;ethene
CID 142317274
N-(2-hydroxypropyl)-2-quinolin-3-yloxyacetamide
CID 110487992
3-(6-aminohexanoylamino)-2-phenylpropanoic acid
CID 62883152
fluoro(quinolin-3-yl)methanol
CID 163892772
2-pyrrolidin-1-yl-2-quinolin-3-ylethanamine
CID 67140262
(2S)-2-amino-3-(2-quinolin-3-ylphenyl)propanoic acid
CID 152585854
2-amino-2-phenyl-N-quinolin-3-ylacetamide
CID 43704715

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[(2-aminoacetyl)amino]-2-quinolin-3-ylpropanoic acid;dihydrochloride?
The IUPAC name of (2S)-3-[(2-aminoacetyl)amino]-2-quinolin-3-ylpropanoic acid;dihydrochloride (CID 70246118) is (2S)-3-[(2-aminoacetyl)amino]-2-quinolin-3-ylpropanoic acid;dihydrochloride.
What is the SMILES notation for (2S)-3-[(2-aminoacetyl)amino]-2-quinolin-3-ylpropanoic acid;dihydrochloride?
The canonical SMILES for (2S)-3-[(2-aminoacetyl)amino]-2-quinolin-3-ylpropanoic acid;dihydrochloride is Cl.Cl.NCC(=O)NC[C@@H](C(=O)O)c1cnc2ccccc2c1.
What is the InChIKey of (2S)-3-[(2-aminoacetyl)amino]-2-quinolin-3-ylpropanoic acid;dihydrochloride?
The InChIKey is YNMXWRRQTAHZGC-NVJADKKVSA-N. The full InChI is InChI=1S/C14H15N3O3.2ClH/c15-6-13(18)17-8-11(14(19)20)10-5-9-3-1-2-4-12(9)16-7-10;;/h1-5,7,11H,6,8,15H2,(H,17,18)(H,19,20);2*1H/t11-;;/m1../s1.
What are the key properties of (2S)-3-[(2-aminoacetyl)amino]-2-quinolin-3-ylpropanoic acid;dihydrochloride?
(2S)-3-[(2-aminoacetyl)amino]-2-quinolin-3-ylpropanoic acid;dihydrochloride has a molecular weight of 346.21 g/mol, XLogP of 1.32, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[(2-aminoacetyl)amino]-2-quinolin-3-ylpropanoic acid;dihydrochloride is sourced from PubChem (CID 70246118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).