(2S)-1-[(3S)-3-carboxylato-3-[[(3S)-3-carboxylato-3-hydroxypropyl]azaniumyl]propyl]azetidin-1-ium-2-carboxylate

C12H19N2O7- — CID 45266659

IUPAC(2S)-1-[(3S)-3-carboxylato-3-[[(3S)-3-carboxylato-3-hydroxypropyl]azaniumyl]propyl]azetidin-1-ium-2-carboxylate
SMILESO=C([O-])[C@H](CC[NH+]1CC[C@H]1C(=O)[O-])[NH2+]CC[C@H](O)C(=O)[O-]
InChIInChI=1S/C12H20N2O7/c15-9(12(20)21)1-4-13-7(10(16)17)2-5-14-6-3-8(14)11(18)19/h7-9,13,15H,1-6H2,(H,16,17)(H,18,19)(H,20,21)/p-1/t7-,8-,9-/m0/s1
InChIKeyCUZKLRTTYZOCSD-CIUDSAMLSA-M
MW303.29 g/mol
LogP-8.03
Rot. Bonds10

About (2S)-1-[(3S)-3-carboxylato-3-[[(3S)-3-carboxylato-3-hydroxypropyl]azaniumyl]propyl]azetidin-1-ium-2-carboxylate

(2S)-1-[(3S)-3-carboxylato-3-[[(3S)-3-carboxylato-3-hydroxypropyl]azaniumyl]propyl]azetidin-1-ium-2-carboxylate (PubChem CID 45266659) has the molecular formula C12H19N2O7- and a molecular weight of 303.29 g/mol. Its IUPAC name is (2S)-1-[(3S)-3-carboxylato-3-[[(3S)-3-carboxylato-3-hydroxypropyl]azaniumyl]propyl]azetidin-1-ium-2-carboxylate.

Molecular Properties

Compound Name(2S)-1-[(3S)-3-carboxylato-3-[[(3S)-3-carboxylato-3-hydroxypropyl]azaniumyl]propyl]azetidin-1-ium-2-carboxylate
PubChem CID45266659
Molecular FormulaC12H19N2O7-
Molecular Weight303.29 g/mol
Exact Mass303.12
IUPAC Name(2S)-1-[(3S)-3-carboxylato-3-[[(3S)-3-carboxylato-3-hydroxypropyl]azaniumyl]propyl]azetidin-1-ium-2-carboxylate
SMILESO=C([O-])[C@H](CC[NH+]1CC[C@H]1C(=O)[O-])[NH2+]CC[C@H](O)C(=O)[O-]
InChIInChI=1S/C12H20N2O7/c15-9(12(20)21)1-4-13-7(10(16)17)2-5-14-6-3-8(14)11(18)19/h7-9,13,15H,1-6H2,(H,16,17)(H,18,19)(H,20,21)/p-1/t7-,8-,9-/m0/s1
InChIKeyCUZKLRTTYZOCSD-CIUDSAMLSA-M
XLogP-8.03
TPSA161.67 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.29
LogP ≤ 5-8.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(3S)-3-carboxylato-3-[[(3S)-3-carboxylato-3-hydroxypropyl]azaniumyl]propyl]azetidin-1-ium-2-carboxylate?
The IUPAC name of (2S)-1-[(3S)-3-carboxylato-3-[[(3S)-3-carboxylato-3-hydroxypropyl]azaniumyl]propyl]azetidin-1-ium-2-carboxylate (CID 45266659) is (2S)-1-[(3S)-3-carboxylato-3-[[(3S)-3-carboxylato-3-hydroxypropyl]azaniumyl]propyl]azetidin-1-ium-2-carboxylate.
What is the SMILES notation for (2S)-1-[(3S)-3-carboxylato-3-[[(3S)-3-carboxylato-3-hydroxypropyl]azaniumyl]propyl]azetidin-1-ium-2-carboxylate?
The canonical SMILES for (2S)-1-[(3S)-3-carboxylato-3-[[(3S)-3-carboxylato-3-hydroxypropyl]azaniumyl]propyl]azetidin-1-ium-2-carboxylate is O=C([O-])[C@H](CC[NH+]1CC[C@H]1C(=O)[O-])[NH2+]CC[C@H](O)C(=O)[O-].
What is the InChIKey of (2S)-1-[(3S)-3-carboxylato-3-[[(3S)-3-carboxylato-3-hydroxypropyl]azaniumyl]propyl]azetidin-1-ium-2-carboxylate?
The InChIKey is CUZKLRTTYZOCSD-CIUDSAMLSA-M. The full InChI is InChI=1S/C12H20N2O7/c15-9(12(20)21)1-4-13-7(10(16)17)2-5-14-6-3-8(14)11(18)19/h7-9,13,15H,1-6H2,(H,16,17)(H,18,19)(H,20,21)/p-1/t7-,8-,9-/m0/s1.
What are the key properties of (2S)-1-[(3S)-3-carboxylato-3-[[(3S)-3-carboxylato-3-hydroxypropyl]azaniumyl]propyl]azetidin-1-ium-2-carboxylate?
(2S)-1-[(3S)-3-carboxylato-3-[[(3S)-3-carboxylato-3-hydroxypropyl]azaniumyl]propyl]azetidin-1-ium-2-carboxylate has a molecular weight of 303.29 g/mol, XLogP of -8.03, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(3S)-3-carboxylato-3-[[(3S)-3-carboxylato-3-hydroxypropyl]azaniumyl]propyl]azetidin-1-ium-2-carboxylate is sourced from PubChem (CID 45266659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).