copper bis((2S)-2-[(2-aminoacetyl)amino]-3-(3-methylimidazol-4-yl)propanoate)

C18H26CuN8O6 — CID 20821114

IUPACcopper bis((2S)-2-[(2-aminoacetyl)amino]-3-(3-methylimidazol-4-yl)propanoate)
SMILESCn1cncc1C[C@H](NC(=O)CN)C(=O)[O-].Cn1cncc1C[C@H](NC(=O)CN)C(=O)[O-].[Cu+2]
InChIInChI=1S/2C9H14N4O3.Cu/c2*1-13-5-11-4-6(13)2-7(9(15)16)12-8(14)3-10;/h2*4-5,7H,2-3,10H2,1H3,(H,12,14)(H,15,16);/q;;+2/p-2/t2*7-;/m00./s1
InChIKeySKEXAILKXXUYSY-UBKPKTQASA-L
MW514.00 g/mol
LogP-5.69
Rot. Bonds10

About copper bis((2S)-2-[(2-aminoacetyl)amino]-3-(3-methylimidazol-4-yl)propanoate)

copper bis((2S)-2-[(2-aminoacetyl)amino]-3-(3-methylimidazol-4-yl)propanoate) (PubChem CID 20821114) has the molecular formula C18H26CuN8O6 and a molecular weight of 514.00 g/mol. Its IUPAC name is copper bis((2S)-2-[(2-aminoacetyl)amino]-3-(3-methylimidazol-4-yl)propanoate).

Molecular Properties

Compound Namecopper bis((2S)-2-[(2-aminoacetyl)amino]-3-(3-methylimidazol-4-yl)propanoate)
PubChem CID20821114
Molecular FormulaC18H26CuN8O6
Molecular Weight514.00 g/mol
Exact Mass513.13
IUPAC Namecopper bis((2S)-2-[(2-aminoacetyl)amino]-3-(3-methylimidazol-4-yl)propanoate)
SMILESCn1cncc1C[C@H](NC(=O)CN)C(=O)[O-].Cn1cncc1C[C@H](NC(=O)CN)C(=O)[O-].[Cu+2]
InChIInChI=1S/2C9H14N4O3.Cu/c2*1-13-5-11-4-6(13)2-7(9(15)16)12-8(14)3-10;/h2*4-5,7H,2-3,10H2,1H3,(H,12,14)(H,15,16);/q;;+2/p-2/t2*7-;/m00./s1
InChIKeySKEXAILKXXUYSY-UBKPKTQASA-L
XLogP-5.69
TPSA226.14 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.00
LogP ≤ 5-5.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of copper bis((2S)-2-[(2-aminoacetyl)amino]-3-(3-methylimidazol-4-yl)propanoate)?
The IUPAC name of copper bis((2S)-2-[(2-aminoacetyl)amino]-3-(3-methylimidazol-4-yl)propanoate) (CID 20821114) is copper bis((2S)-2-[(2-aminoacetyl)amino]-3-(3-methylimidazol-4-yl)propanoate).
What is the SMILES notation for copper bis((2S)-2-[(2-aminoacetyl)amino]-3-(3-methylimidazol-4-yl)propanoate)?
The canonical SMILES for copper bis((2S)-2-[(2-aminoacetyl)amino]-3-(3-methylimidazol-4-yl)propanoate) is Cn1cncc1C[C@H](NC(=O)CN)C(=O)[O-].Cn1cncc1C[C@H](NC(=O)CN)C(=O)[O-].[Cu+2].
What is the InChIKey of copper bis((2S)-2-[(2-aminoacetyl)amino]-3-(3-methylimidazol-4-yl)propanoate)?
The InChIKey is SKEXAILKXXUYSY-UBKPKTQASA-L. The full InChI is InChI=1S/2C9H14N4O3.Cu/c2*1-13-5-11-4-6(13)2-7(9(15)16)12-8(14)3-10;/h2*4-5,7H,2-3,10H2,1H3,(H,12,14)(H,15,16);/q;;+2/p-2/t2*7-;/m00./s1.
What are the key properties of copper bis((2S)-2-[(2-aminoacetyl)amino]-3-(3-methylimidazol-4-yl)propanoate)?
copper bis((2S)-2-[(2-aminoacetyl)amino]-3-(3-methylimidazol-4-yl)propanoate) has a molecular weight of 514.00 g/mol, XLogP of -5.69, 10 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for copper bis((2S)-2-[(2-aminoacetyl)amino]-3-(3-methylimidazol-4-yl)propanoate) is sourced from PubChem (CID 20821114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).