CID 172837539

C18H34CaN2O10 — CID 172837539

IUPAC—
SMILESCC(C)(CO)[C@H](O)C(=O)NCCC(=O)O.CC(C)(CO)[C@H](O)C(=O)NCCC(=O)O.[Ca]
InChIInChI=1S/2C9H17NO5.Ca/c2*1-9(2,5-11)7(14)8(15)10-4-3-6(12)13;/h2*7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13);/t2*7-;/m11./s1
InChIKeyWIWQIMNDNVAWQN-CTWWJBIBSA-N
MW478.55 g/mol
LogP-2.47
Rot. Bonds12

About CID 172837539

CID 172837539 (PubChem CID 172837539) has the molecular formula C18H34CaN2O10 and a molecular weight of 478.55 g/mol.

Molecular Properties

Compound NameCID 172837539
PubChem CID172837539
Molecular FormulaC18H34CaN2O10
Molecular Weight478.55 g/mol
Exact Mass478.18
IUPAC Name—
SMILESCC(C)(CO)[C@H](O)C(=O)NCCC(=O)O.CC(C)(CO)[C@H](O)C(=O)NCCC(=O)O.[Ca]
InChIInChI=1S/2C9H17NO5.Ca/c2*1-9(2,5-11)7(14)8(15)10-4-3-6(12)13;/h2*7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13);/t2*7-;/m11./s1
InChIKeyWIWQIMNDNVAWQN-CTWWJBIBSA-N
XLogP-2.47
TPSA213.72 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.55
LogP ≤ 5-2.47
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

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Related Compounds

3-[[(2S)-2,4-dihydroxy-3,3-dimethylbutanoyl](15N)amino](1,2,3-13C3)propanoic acid
CID 170898855
3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl](15N)amino](313C)propanoic acid
CID 101257666
3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoic acid;hydrochloride
CID 155803311
3-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]propanoic acid;phosphane
CID 174763260
3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoic acid;gold
CID 176912960
tricalcium;bis(3-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]propanoic acid);bis(oxygen(2-))
CID 173212028
lithium;3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoic acid;hydride
CID 174739358
acetic acid;3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoic acid
CID 129285625
sodium;3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoic acid;hydride
CID 172998146
calcium;magnesium;copper;3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoic acid;hydride;zinc
CID 174492859
calcium;bis(3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoate);3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoic acid
CID 173090351
(2S)-N-(3-amino-3-oxopropyl)-2,4-dihydroxy-3,3-dimethylbutanamide
CID 59125211

Frequently Asked Questions

What is the IUPAC name of CID 172837539?
The IUPAC name of CID 172837539 (CID 172837539) is not available.
What is the SMILES notation for CID 172837539?
The canonical SMILES for CID 172837539 is CC(C)(CO)[C@H](O)C(=O)NCCC(=O)O.CC(C)(CO)[C@H](O)C(=O)NCCC(=O)O.[Ca].
What is the InChIKey of CID 172837539?
The InChIKey is WIWQIMNDNVAWQN-CTWWJBIBSA-N. The full InChI is InChI=1S/2C9H17NO5.Ca/c2*1-9(2,5-11)7(14)8(15)10-4-3-6(12)13;/h2*7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13);/t2*7-;/m11./s1.
What are the key properties of CID 172837539?
CID 172837539 has a molecular weight of 478.55 g/mol, XLogP of -2.47, 12 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 172837539 is sourced from PubChem (CID 172837539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).