calcium;bis(2-methyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoate);dihydrate

C28H38CaN4O12 — CID 139088616

IUPACcalcium;bis(2-methyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoate);dihydrate
SMILESCC(C)(NC(=O)CNC(=O)OCc1ccccc1)C(=O)[O-].CC(C)(NC(=O)CNC(=O)OCc1ccccc1)C(=O)[O-].O.O.[Ca+2]
InChIInChI=1S/2C14H18N2O5.Ca.2H2O/c2*1-14(2,12(18)19)16-11(17)8-15-13(20)21-9-10-6-4-3-5-7-10;;;/h2*3-7H,8-9H2,1-2H3,(H,15,20)(H,16,17)(H,18,19);;2*1H2/q;;+2;;/p-2
InChIKeyFLFHDAWUUYPMNL-UHFFFAOYSA-L
MW662.71 g/mol
LogP-2.92
Rot. Bonds12

About calcium;bis(2-methyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoate);dihydrate

calcium;bis(2-methyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoate);dihydrate (PubChem CID 139088616) has the molecular formula C28H38CaN4O12 and a molecular weight of 662.71 g/mol. Its IUPAC name is calcium;bis(2-methyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoate);dihydrate.

Molecular Properties

Compound Namecalcium;bis(2-methyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoate);dihydrate
PubChem CID139088616
Molecular FormulaC28H38CaN4O12
Molecular Weight662.71 g/mol
Exact Mass662.21
IUPAC Namecalcium;bis(2-methyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoate);dihydrate
SMILESCC(C)(NC(=O)CNC(=O)OCc1ccccc1)C(=O)[O-].CC(C)(NC(=O)CNC(=O)OCc1ccccc1)C(=O)[O-].O.O.[Ca+2]
InChIInChI=1S/2C14H18N2O5.Ca.2H2O/c2*1-14(2,12(18)19)16-11(17)8-15-13(20)21-9-10-6-4-3-5-7-10;;;/h2*3-7H,8-9H2,1-2H3,(H,15,20)(H,16,17)(H,18,19);;2*1H2/q;;+2;;/p-2
InChIKeyFLFHDAWUUYPMNL-UHFFFAOYSA-L
XLogP-2.92
TPSA278.12 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500662.71
LogP ≤ 5-2.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Related Compounds

benzyl N-[2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2-oxoethyl]carbamate
CID 11449782
(2S)-3,3-dimethyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]butanoic acid
CID 70836748
benzyl N-(5,5-dimethyl-2-oxohexyl)carbamate
CID 165468544
benzyl N-[2-[tert-butyl(methyl)amino]-2-oxoethyl]carbamate
CID 176618117
benzyl N-(2,2-dimethylpropyl)carbamate
CID 10846637
benzyl N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]carbamate
CID 78775976
benzyl N-(2-amino-2-oxoethyl)carbamate
CID 69459510
tert-butyl 3-[3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propoxy]propanoate
CID 66510771
acetamide;2-(phenylmethoxycarbonylamino)acetic acid
CID 142382396
tert-butyl (2R)-3-methyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]butanoate
CID 66843039
tert-butyl 2-[[(2S)-2,3-dimethyl-2-[[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]butanoyl]amino]acetate
CID 10838850
benzyl N-[2-[[(2S)-2-cyclohexyl-2-hydroxypropyl]amino]-2-oxoethyl]carbamate
CID 124845856

Frequently Asked Questions

What is the IUPAC name of calcium;bis(2-methyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoate);dihydrate?
The IUPAC name of calcium;bis(2-methyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoate);dihydrate (CID 139088616) is calcium;bis(2-methyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoate);dihydrate.
What is the SMILES notation for calcium;bis(2-methyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoate);dihydrate?
The canonical SMILES for calcium;bis(2-methyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoate);dihydrate is CC(C)(NC(=O)CNC(=O)OCc1ccccc1)C(=O)[O-].CC(C)(NC(=O)CNC(=O)OCc1ccccc1)C(=O)[O-].O.O.[Ca+2].
What is the InChIKey of calcium;bis(2-methyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoate);dihydrate?
The InChIKey is FLFHDAWUUYPMNL-UHFFFAOYSA-L. The full InChI is InChI=1S/2C14H18N2O5.Ca.2H2O/c2*1-14(2,12(18)19)16-11(17)8-15-13(20)21-9-10-6-4-3-5-7-10;;;/h2*3-7H,8-9H2,1-2H3,(H,15,20)(H,16,17)(H,18,19);;2*1H2/q;;+2;;/p-2.
What are the key properties of calcium;bis(2-methyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoate);dihydrate?
calcium;bis(2-methyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoate);dihydrate has a molecular weight of 662.71 g/mol, XLogP of -2.92, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;bis(2-methyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoate);dihydrate is sourced from PubChem (CID 139088616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).