3-[ethyl-[(3-oxo-4H-quinoxalin-2-yl)methyl]amino]propanoic acid

C14H17N3O3 — CID 61011313

IUPAC3-[ethyl-[(3-oxo-4H-quinoxalin-2-yl)methyl]amino]propanoic acid
SMILESCCN(CCC(=O)O)Cc1nc2ccccc2[nH]c1=O
InChIInChI=1S/C14H17N3O3/c1-2-17(8-7-13(18)19)9-12-14(20)16-11-6-4-3-5-10(11)15-12/h3-6H,2,7-9H2,1H3,(H,16,20)(H,18,19)
InChIKeyLLVGVDGHXNSZTM-UHFFFAOYSA-N
MW275.31 g/mol
LogP1.22
Rot. Bonds6

About 3-[ethyl-[(3-oxo-4H-quinoxalin-2-yl)methyl]amino]propanoic acid

3-[ethyl-[(3-oxo-4H-quinoxalin-2-yl)methyl]amino]propanoic acid (PubChem CID 61011313) has the molecular formula C14H17N3O3 and a molecular weight of 275.31 g/mol. Its IUPAC name is 3-[ethyl-[(3-oxo-4H-quinoxalin-2-yl)methyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[ethyl-[(3-oxo-4H-quinoxalin-2-yl)methyl]amino]propanoic acid
PubChem CID61011313
Molecular FormulaC14H17N3O3
Molecular Weight275.31 g/mol
Exact Mass275.13
IUPAC Name3-[ethyl-[(3-oxo-4H-quinoxalin-2-yl)methyl]amino]propanoic acid
SMILESCCN(CCC(=O)O)Cc1nc2ccccc2[nH]c1=O
InChIInChI=1S/C14H17N3O3/c1-2-17(8-7-13(18)19)9-12-14(20)16-11-6-4-3-5-10(11)15-12/h3-6H,2,7-9H2,1H3,(H,16,20)(H,18,19)
InChIKeyLLVGVDGHXNSZTM-UHFFFAOYSA-N
XLogP1.22
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[ethyl(2-hydroxyethyl)amino]methyl]-1H-quinoxalin-2-one
CID 62022162
2-[2-methylpropyl-[(3-oxo-4H-quinoxalin-2-yl)methyl]amino]acetic acid
CID 63066089
methyl 2-[methyl-[(3-oxo-4H-quinoxalin-2-yl)methyl]amino]acetate
CID 62027268
3-[[2-aminoethyl(methyl)amino]methyl]-1H-quinoxalin-2-one
CID 55103508
3-[[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]methyl]-1H-quinoxalin-2-one
CID 103864994
3-[ethyl(pyrimidin-2-ylmethyl)amino]propanoic acid
CID 55209592
N,N-diethyl-3-oxo-4H-quinoxaline-2-carboxamide
CID 10444556
3-[1-(1H-benzimidazol-2-yl)propyl-methylamino]propanoic acid
CID 82336431
3-[ethyl-[(8-methyl-4-oxo-3H-quinazolin-2-yl)methyl]amino]propanoic acid
CID 135966774
N-(2-ethylphenyl)-3-(3-oxo-4H-quinoxalin-2-yl)propanamide
CID 19164668
(2S)-2-[(3-oxo-4H-quinoxalin-2-yl)methoxy]propanoic acid
CID 104876248
2-[(3-oxo-4H-quinoxalin-2-yl)methylsulfanyl]propanoic acid
CID 43352484

Frequently Asked Questions

What is the IUPAC name of 3-[ethyl-[(3-oxo-4H-quinoxalin-2-yl)methyl]amino]propanoic acid?
The IUPAC name of 3-[ethyl-[(3-oxo-4H-quinoxalin-2-yl)methyl]amino]propanoic acid (CID 61011313) is 3-[ethyl-[(3-oxo-4H-quinoxalin-2-yl)methyl]amino]propanoic acid.
What is the SMILES notation for 3-[ethyl-[(3-oxo-4H-quinoxalin-2-yl)methyl]amino]propanoic acid?
The canonical SMILES for 3-[ethyl-[(3-oxo-4H-quinoxalin-2-yl)methyl]amino]propanoic acid is CCN(CCC(=O)O)Cc1nc2ccccc2[nH]c1=O.
What is the InChIKey of 3-[ethyl-[(3-oxo-4H-quinoxalin-2-yl)methyl]amino]propanoic acid?
The InChIKey is LLVGVDGHXNSZTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3/c1-2-17(8-7-13(18)19)9-12-14(20)16-11-6-4-3-5-10(11)15-12/h3-6H,2,7-9H2,1H3,(H,16,20)(H,18,19).
What are the key properties of 3-[ethyl-[(3-oxo-4H-quinoxalin-2-yl)methyl]amino]propanoic acid?
3-[ethyl-[(3-oxo-4H-quinoxalin-2-yl)methyl]amino]propanoic acid has a molecular weight of 275.31 g/mol, XLogP of 1.22, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl-[(3-oxo-4H-quinoxalin-2-yl)methyl]amino]propanoic acid is sourced from PubChem (CID 61011313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).