bis((2S)-2-[(4-aminobenzoyl)amino]-5-hydroxy-5-oxopentanoate);tin(2+)

C24H26N4O10Sn — CID 70358108

IUPACbis((2S)-2-[(4-aminobenzoyl)amino]-5-hydroxy-5-oxopentanoate);tin(2+)
SMILESNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc1.Nc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc1.[Sn+2]
InChIInChI=1S/2C12H14N2O5.Sn/c2*13-8-3-1-7(2-4-8)11(17)14-9(12(18)19)5-6-10(15)16;/h2*1-4,9H,5-6,13H2,(H,14,17)(H,15,16)(H,18,19);/q;;+2/p-2/t2*9-;/m00./s1
InChIKeyHNLKPZXYHNHRFF-NAWJVIAPSA-L
MW649.20 g/mol
LogP-2.42
Rot. Bonds12

About bis((2S)-2-[(4-aminobenzoyl)amino]-5-hydroxy-5-oxopentanoate);tin(2+)

bis((2S)-2-[(4-aminobenzoyl)amino]-5-hydroxy-5-oxopentanoate);tin(2+) (PubChem CID 70358108) has the molecular formula C24H26N4O10Sn and a molecular weight of 649.20 g/mol. Its IUPAC name is bis((2S)-2-[(4-aminobenzoyl)amino]-5-hydroxy-5-oxopentanoate);tin(2+).

Molecular Properties

Compound Namebis((2S)-2-[(4-aminobenzoyl)amino]-5-hydroxy-5-oxopentanoate);tin(2+)
PubChem CID70358108
Molecular FormulaC24H26N4O10Sn
Molecular Weight649.20 g/mol
Exact Mass650.07
IUPAC Namebis((2S)-2-[(4-aminobenzoyl)amino]-5-hydroxy-5-oxopentanoate);tin(2+)
SMILESNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc1.Nc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc1.[Sn+2]
InChIInChI=1S/2C12H14N2O5.Sn/c2*13-8-3-1-7(2-4-8)11(17)14-9(12(18)19)5-6-10(15)16;/h2*1-4,9H,5-6,13H2,(H,14,17)(H,15,16)(H,18,19);/q;;+2/p-2/t2*9-;/m00./s1
InChIKeyHNLKPZXYHNHRFF-NAWJVIAPSA-L
XLogP-2.42
TPSA265.10 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.20
LogP ≤ 5-2.42
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

sodium;(2S)-2-[(4-aminobenzoyl)amino]pentanedioate;hydron
CID 86278232
(4S)-4-[(4-aminobenzoyl)amino]-5-ethoxy-5-oxopentanoic acid
CID 70628674
(2R)-5-amino-2-[(4-fluorobenzoyl)amino]-5-oxopentanoate
CID 2369526
(2S)-2-[(4-fluorobenzoyl)amino]pentanedioic acid
CID 61151712
(4S)-4-[(4-aminobenzoyl)amino]-2,2,3,3-tetradeuteriopentanedioic acid
CID 10825892
2-[(4-methylsulfanylbenzoyl)amino]pentanedioic acid
CID 60657122
sodium 2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]-5-hydroxy-5-oxopentanoate
CID 74089514
(2R)-2-[(4-aminobenzoyl)amino]-4-methylpentanoic acid
CID 78975427
2-[(4-methoxybenzoyl)amino]pentanedioic acid
CID 23136259
(2S)-5-azaniumyl-2-benzamidopentanoate
CID 7016390
(2R)-2-[[3-[[(1R)-1,3-dicarboxypropyl]carbamoyl]benzoyl]amino]pentanedioic acid
CID 99966260
(2R)-2-benzamido-5-(diaminomethylideneazaniumyl)pentanoate
CID 7005101

Frequently Asked Questions

What is the IUPAC name of bis((2S)-2-[(4-aminobenzoyl)amino]-5-hydroxy-5-oxopentanoate);tin(2+)?
The IUPAC name of bis((2S)-2-[(4-aminobenzoyl)amino]-5-hydroxy-5-oxopentanoate);tin(2+) (CID 70358108) is bis((2S)-2-[(4-aminobenzoyl)amino]-5-hydroxy-5-oxopentanoate);tin(2+).
What is the SMILES notation for bis((2S)-2-[(4-aminobenzoyl)amino]-5-hydroxy-5-oxopentanoate);tin(2+)?
The canonical SMILES for bis((2S)-2-[(4-aminobenzoyl)amino]-5-hydroxy-5-oxopentanoate);tin(2+) is Nc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc1.Nc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc1.[Sn+2].
What is the InChIKey of bis((2S)-2-[(4-aminobenzoyl)amino]-5-hydroxy-5-oxopentanoate);tin(2+)?
The InChIKey is HNLKPZXYHNHRFF-NAWJVIAPSA-L. The full InChI is InChI=1S/2C12H14N2O5.Sn/c2*13-8-3-1-7(2-4-8)11(17)14-9(12(18)19)5-6-10(15)16;/h2*1-4,9H,5-6,13H2,(H,14,17)(H,15,16)(H,18,19);/q;;+2/p-2/t2*9-;/m00./s1.
What are the key properties of bis((2S)-2-[(4-aminobenzoyl)amino]-5-hydroxy-5-oxopentanoate);tin(2+)?
bis((2S)-2-[(4-aminobenzoyl)amino]-5-hydroxy-5-oxopentanoate);tin(2+) has a molecular weight of 649.20 g/mol, XLogP of -2.42, 12 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis((2S)-2-[(4-aminobenzoyl)amino]-5-hydroxy-5-oxopentanoate);tin(2+) is sourced from PubChem (CID 70358108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).