calcium;2-(3-aminopropanoyloxycarbonyl)benzoic acid;hydride

C11H13CaNO5 — CID 175163689

IUPACcalcium;2-(3-aminopropanoyloxycarbonyl)benzoic acid;hydride
SMILESNCCC(=O)OC(=O)c1ccccc1C(=O)O.[Ca+2].[H-].[H-]
InChIInChI=1S/C11H11NO5.Ca.2H/c12-6-5-9(13)17-11(16)8-4-2-1-3-7(8)10(14)15;;;/h1-4H,5-6,12H2,(H,14,15);;;/q;+2;2*-1
InChIKeyKAFDDNFOACLMMW-UHFFFAOYSA-N
MW279.30 g/mol
LogP0.26
Rot. Bonds4

About calcium;2-(3-aminopropanoyloxycarbonyl)benzoic acid;hydride

calcium;2-(3-aminopropanoyloxycarbonyl)benzoic acid;hydride (PubChem CID 175163689) has the molecular formula C11H13CaNO5 and a molecular weight of 279.30 g/mol. Its IUPAC name is calcium;2-(3-aminopropanoyloxycarbonyl)benzoic acid;hydride.

Molecular Properties

Compound Namecalcium;2-(3-aminopropanoyloxycarbonyl)benzoic acid;hydride
PubChem CID175163689
Molecular FormulaC11H13CaNO5
Molecular Weight279.30 g/mol
Exact Mass279.04
IUPAC Namecalcium;2-(3-aminopropanoyloxycarbonyl)benzoic acid;hydride
SMILESNCCC(=O)OC(=O)c1ccccc1C(=O)O.[Ca+2].[H-].[H-]
InChIInChI=1S/C11H11NO5.Ca.2H/c12-6-5-9(13)17-11(16)8-4-2-1-3-7(8)10(14)15;;;/h1-4H,5-6,12H2,(H,14,15);;;/q;+2;2*-1
InChIKeyKAFDDNFOACLMMW-UHFFFAOYSA-N
XLogP0.26
TPSA106.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 50.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-(7-methyloctanoyloxycarbonyl)benzoic acid
CID 86249268
2-(16-methylheptadecanoyloxycarbonyl)benzoic acid
CID 159416613
2-[3-(2-carboxybenzoyl)oxycarbonylbut-3-enoyloxycarbonyl]benzoic acid
CID 175511165
barium(2+);2-ethoxycarbonylbenzoic acid;hydride
CID 174858684
2-(2-aminoethylamino)oxycarbonylbenzoic acid;zinc
CID 88642058
2-(aminomethoxycarbonyl)benzoic acid;ethane;molecular hydrogen
CID 178047653
hydride;phthalic acid;rubidium(1+)
CID 173256629
barium(2+);hydride;phthalic acid
CID 173000011
magnesium;hydride;phthalic acid
CID 173000994
dilithium;hydride;phthalic acid
CID 173011412
bis(2-hydroxybenzoyl) pentanedioate
CID 57233739
dinonanoyl benzene-1,2-dicarboxylate
CID 175883332

Frequently Asked Questions

What is the IUPAC name of calcium;2-(3-aminopropanoyloxycarbonyl)benzoic acid;hydride?
The IUPAC name of calcium;2-(3-aminopropanoyloxycarbonyl)benzoic acid;hydride (CID 175163689) is calcium;2-(3-aminopropanoyloxycarbonyl)benzoic acid;hydride.
What is the SMILES notation for calcium;2-(3-aminopropanoyloxycarbonyl)benzoic acid;hydride?
The canonical SMILES for calcium;2-(3-aminopropanoyloxycarbonyl)benzoic acid;hydride is NCCC(=O)OC(=O)c1ccccc1C(=O)O.[Ca+2].[H-].[H-].
What is the InChIKey of calcium;2-(3-aminopropanoyloxycarbonyl)benzoic acid;hydride?
The InChIKey is KAFDDNFOACLMMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO5.Ca.2H/c12-6-5-9(13)17-11(16)8-4-2-1-3-7(8)10(14)15;;;/h1-4H,5-6,12H2,(H,14,15);;;/q;+2;2*-1.
What are the key properties of calcium;2-(3-aminopropanoyloxycarbonyl)benzoic acid;hydride?
calcium;2-(3-aminopropanoyloxycarbonyl)benzoic acid;hydride has a molecular weight of 279.30 g/mol, XLogP of 0.26, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;2-(3-aminopropanoyloxycarbonyl)benzoic acid;hydride is sourced from PubChem (CID 175163689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).