copper 3-oxido-2-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]butanoate

C14H16CuN2O4 — CID 53389996

IUPACcopper 3-oxido-2-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]butanoate
SMILESCC([O-])C(NC(=O)[C@@H]1Cc2ccccc2CN1)C(=O)[O-].[Cu+2]
InChIInChI=1S/C14H17N2O4.Cu/c1-8(17)12(14(19)20)16-13(18)11-6-9-4-2-3-5-10(9)7-15-11;/h2-5,8,11-12,15H,6-7H2,1H3,(H,16,18)(H,19,20);/q-1;+2/p-1/t8?,11-,12?;/m0./s1
InChIKeyPXGNBPXWPJAJDW-KBKUDQIUSA-M
MW339.84 g/mol
LogP-2.32
Rot. Bonds4

About copper 3-oxido-2-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]butanoate

copper 3-oxido-2-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]butanoate (PubChem CID 53389996) has the molecular formula C14H16CuN2O4 and a molecular weight of 339.84 g/mol. Its IUPAC name is copper 3-oxido-2-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]butanoate.

Molecular Properties

Compound Namecopper 3-oxido-2-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]butanoate
PubChem CID53389996
Molecular FormulaC14H16CuN2O4
Molecular Weight339.84 g/mol
Exact Mass339.04
IUPAC Namecopper 3-oxido-2-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]butanoate
SMILESCC([O-])C(NC(=O)[C@@H]1Cc2ccccc2CN1)C(=O)[O-].[Cu+2]
InChIInChI=1S/C14H17N2O4.Cu/c1-8(17)12(14(19)20)16-13(18)11-6-9-4-2-3-5-10(9)7-15-11;/h2-5,8,11-12,15H,6-7H2,1H3,(H,16,18)(H,19,20);/q-1;+2/p-1/t8?,11-,12?;/m0./s1
InChIKeyPXGNBPXWPJAJDW-KBKUDQIUSA-M
XLogP-2.32
TPSA104.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.84
LogP ≤ 5-2.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze copper 3-oxido-2-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]butanoate with MolForge

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Related Compounds

3-hydroxy-2-(1,2,3,4-tetrahydroisoquinoline-3-carbonylamino)butanoic acid
CID 61157694
methyl (2S)-2-(1,2,3,4-tetrahydroisoquinoline-3-carbonylamino)propanoate
CID 43709406
methyl (2S)-2-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]propanoate
CID 93268314
N-(3-methylpentan-2-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 61464120
(3R)-N-(5-methylhexan-2-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 61154225
(3S)-N-(1-hydroxypropan-2-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 104896123
(3S)-N-(1,1-dimethoxypropan-2-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 104896569
3-(1,2,3,4-tetrahydroisoquinoline-3-carbonylamino)butanoic acid
CID 61162351
(3S)-N-[(2S)-1-(hydroxyamino)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 56663413
N-(3-ethylpentan-2-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 63842151
(3S)-N-[(2S)-3-methyl-1-oxo-1-(propylamino)butan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride
CID 44666851
copper bis(3-sulfanyl-2-[[3-sulfanyl-2-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]propanoyl]amino]propanoate)
CID 53389621

Frequently Asked Questions

What is the IUPAC name of copper 3-oxido-2-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]butanoate?
The IUPAC name of copper 3-oxido-2-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]butanoate (CID 53389996) is copper 3-oxido-2-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]butanoate.
What is the SMILES notation for copper 3-oxido-2-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]butanoate?
The canonical SMILES for copper 3-oxido-2-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]butanoate is CC([O-])C(NC(=O)[C@@H]1Cc2ccccc2CN1)C(=O)[O-].[Cu+2].
What is the InChIKey of copper 3-oxido-2-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]butanoate?
The InChIKey is PXGNBPXWPJAJDW-KBKUDQIUSA-M. The full InChI is InChI=1S/C14H17N2O4.Cu/c1-8(17)12(14(19)20)16-13(18)11-6-9-4-2-3-5-10(9)7-15-11;/h2-5,8,11-12,15H,6-7H2,1H3,(H,16,18)(H,19,20);/q-1;+2/p-1/t8?,11-,12?;/m0./s1.
What are the key properties of copper 3-oxido-2-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]butanoate?
copper 3-oxido-2-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]butanoate has a molecular weight of 339.84 g/mol, XLogP of -2.32, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for copper 3-oxido-2-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]butanoate is sourced from PubChem (CID 53389996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).