(2S)-1-[(2S,3S)-3-carboxylato-3-[[(3S)-3-carboxylato-3-hydroxypropyl]azaniumyl]-2-hydroxypropyl]azetidine-2-carboxylate

C12H18N2O8-2 — CID 45266663

IUPAC(2S)-1-[(2S,3S)-3-carboxylato-3-[[(3S)-3-carboxylato-3-hydroxypropyl]azaniumyl]-2-hydroxypropyl]azetidine-2-carboxylate
SMILESO=C([O-])[C@@H]([NH2+]CC[C@H](O)C(=O)[O-])[C@@H](O)CN1CC[C@H]1C(=O)[O-]
InChIInChI=1S/C12H20N2O8/c15-7(11(19)20)1-3-13-9(12(21)22)8(16)5-14-4-2-6(14)10(17)18/h6-9,13,15-16H,1-5H2,(H,17,18)(H,19,20)(H,21,22)/p-2/t6-,7-,8-,9-/m0/s1
InChIKeyGJRGEVKCJPPZIT-JBDRJPRFSA-L
MW318.28 g/mol
LogP-7.65
Rot. Bonds10

About (2S)-1-[(2S,3S)-3-carboxylato-3-[[(3S)-3-carboxylato-3-hydroxypropyl]azaniumyl]-2-hydroxypropyl]azetidine-2-carboxylate

(2S)-1-[(2S,3S)-3-carboxylato-3-[[(3S)-3-carboxylato-3-hydroxypropyl]azaniumyl]-2-hydroxypropyl]azetidine-2-carboxylate (PubChem CID 45266663) has the molecular formula C12H18N2O8-2 and a molecular weight of 318.28 g/mol. Its IUPAC name is (2S)-1-[(2S,3S)-3-carboxylato-3-[[(3S)-3-carboxylato-3-hydroxypropyl]azaniumyl]-2-hydroxypropyl]azetidine-2-carboxylate.

Molecular Properties

Compound Name(2S)-1-[(2S,3S)-3-carboxylato-3-[[(3S)-3-carboxylato-3-hydroxypropyl]azaniumyl]-2-hydroxypropyl]azetidine-2-carboxylate
PubChem CID45266663
Molecular FormulaC12H18N2O8-2
Molecular Weight318.28 g/mol
Exact Mass318.11
IUPAC Name(2S)-1-[(2S,3S)-3-carboxylato-3-[[(3S)-3-carboxylato-3-hydroxypropyl]azaniumyl]-2-hydroxypropyl]azetidine-2-carboxylate
SMILESO=C([O-])[C@@H]([NH2+]CC[C@H](O)C(=O)[O-])[C@@H](O)CN1CC[C@H]1C(=O)[O-]
InChIInChI=1S/C12H20N2O8/c15-7(11(19)20)1-3-13-9(12(21)22)8(16)5-14-4-2-6(14)10(17)18/h6-9,13,15-16H,1-5H2,(H,17,18)(H,19,20)(H,21,22)/p-2/t6-,7-,8-,9-/m0/s1
InChIKeyGJRGEVKCJPPZIT-JBDRJPRFSA-L
XLogP-7.65
TPSA180.70 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.28
LogP ≤ 5-7.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (2S)-1-[(2S,3S)-3-carboxylato-3-[[(3S)-3-carboxylato-3-hydroxypropyl]azaniumyl]-2-hydroxypropyl]azetidine-2-carboxylate with MolForge

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Related Compounds

avenic acid A
CID 16070004
2'-Deoxymugineic acid
CID 189811
Isomugineic acid
CID 3085404
Distichonic acid A
CID 85405750
1-[3-Carboxy-3-[(3-carboxy-3-hydroxypropyl)amino]propyl]azetidine-2-carboxylic acid
CID 4641377
3-Epi-3-hydroxymugineate(2-)
CID 25201082
3-Epi-3-hydroxy-2'-deoxymugineate
CID 25202352
2'-Deoxymugineate
CID 45266659
Distichonic acid B
CID 131752452
3-Hydroxymugineic acid
CID 194573
Mugineic acid
CID 11067153
Mugineate(1-)
CID 86289375

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S,3S)-3-carboxylato-3-[[(3S)-3-carboxylato-3-hydroxypropyl]azaniumyl]-2-hydroxypropyl]azetidine-2-carboxylate?
The IUPAC name of (2S)-1-[(2S,3S)-3-carboxylato-3-[[(3S)-3-carboxylato-3-hydroxypropyl]azaniumyl]-2-hydroxypropyl]azetidine-2-carboxylate (CID 45266663) is (2S)-1-[(2S,3S)-3-carboxylato-3-[[(3S)-3-carboxylato-3-hydroxypropyl]azaniumyl]-2-hydroxypropyl]azetidine-2-carboxylate.
What is the SMILES notation for (2S)-1-[(2S,3S)-3-carboxylato-3-[[(3S)-3-carboxylato-3-hydroxypropyl]azaniumyl]-2-hydroxypropyl]azetidine-2-carboxylate?
The canonical SMILES for (2S)-1-[(2S,3S)-3-carboxylato-3-[[(3S)-3-carboxylato-3-hydroxypropyl]azaniumyl]-2-hydroxypropyl]azetidine-2-carboxylate is O=C([O-])[C@@H]([NH2+]CC[C@H](O)C(=O)[O-])[C@@H](O)CN1CC[C@H]1C(=O)[O-].
What is the InChIKey of (2S)-1-[(2S,3S)-3-carboxylato-3-[[(3S)-3-carboxylato-3-hydroxypropyl]azaniumyl]-2-hydroxypropyl]azetidine-2-carboxylate?
The InChIKey is GJRGEVKCJPPZIT-JBDRJPRFSA-L. The full InChI is InChI=1S/C12H20N2O8/c15-7(11(19)20)1-3-13-9(12(21)22)8(16)5-14-4-2-6(14)10(17)18/h6-9,13,15-16H,1-5H2,(H,17,18)(H,19,20)(H,21,22)/p-2/t6-,7-,8-,9-/m0/s1.
What are the key properties of (2S)-1-[(2S,3S)-3-carboxylato-3-[[(3S)-3-carboxylato-3-hydroxypropyl]azaniumyl]-2-hydroxypropyl]azetidine-2-carboxylate?
(2S)-1-[(2S,3S)-3-carboxylato-3-[[(3S)-3-carboxylato-3-hydroxypropyl]azaniumyl]-2-hydroxypropyl]azetidine-2-carboxylate has a molecular weight of 318.28 g/mol, XLogP of -7.65, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S,3S)-3-carboxylato-3-[[(3S)-3-carboxylato-3-hydroxypropyl]azaniumyl]-2-hydroxypropyl]azetidine-2-carboxylate is sourced from PubChem (CID 45266663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).