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

C12H18N2O9-2 — CID 25201082

IUPAC(2S,3S)-1-[(2S,3S)-3-carboxylato-3-[[(3S)-3-carboxylato-3-hydroxypropyl]azaniumyl]-2-hydroxypropyl]-3-hydroxyazetidine-2-carboxylate
SMILESO=C([O-])[C@@H]([NH2+]CC[C@H](O)C(=O)[O-])[C@@H](O)CN1C[C@H](O)[C@H]1C(=O)[O-]
InChIInChI=1S/C12H20N2O9/c15-5(10(18)19)1-2-13-8(11(20)21)6(16)3-14-4-7(17)9(14)12(22)23/h5-9,13,15-17H,1-4H2,(H,18,19)(H,20,21)(H,22,23)/p-2/t5-,6-,7-,8-,9-/m0/s1
InChIKeyQPIOQLJXMZWNFJ-LJASKYJCSA-L
MW334.28 g/mol
LogP-8.67
Rot. Bonds10

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

(2S,3S)-1-[(2S,3S)-3-carboxylato-3-[[(3S)-3-carboxylato-3-hydroxypropyl]azaniumyl]-2-hydroxypropyl]-3-hydroxyazetidine-2-carboxylate (PubChem CID 25201082) has the molecular formula C12H18N2O9-2 and a molecular weight of 334.28 g/mol. Its IUPAC name is (2S,3S)-1-[(2S,3S)-3-carboxylato-3-[[(3S)-3-carboxylato-3-hydroxypropyl]azaniumyl]-2-hydroxypropyl]-3-hydroxyazetidine-2-carboxylate.

Molecular Properties

Compound Name(2S,3S)-1-[(2S,3S)-3-carboxylato-3-[[(3S)-3-carboxylato-3-hydroxypropyl]azaniumyl]-2-hydroxypropyl]-3-hydroxyazetidine-2-carboxylate
PubChem CID25201082
Molecular FormulaC12H18N2O9-2
Molecular Weight334.28 g/mol
Exact Mass334.10
IUPAC Name(2S,3S)-1-[(2S,3S)-3-carboxylato-3-[[(3S)-3-carboxylato-3-hydroxypropyl]azaniumyl]-2-hydroxypropyl]-3-hydroxyazetidine-2-carboxylate
SMILESO=C([O-])[C@@H]([NH2+]CC[C@H](O)C(=O)[O-])[C@@H](O)CN1C[C@H](O)[C@H]1C(=O)[O-]
InChIInChI=1S/C12H20N2O9/c15-5(10(18)19)1-2-13-8(11(20)21)6(16)3-14-4-7(17)9(14)12(22)23/h5-9,13,15-17H,1-4H2,(H,18,19)(H,20,21)(H,22,23)/p-2/t5-,6-,7-,8-,9-/m0/s1
InChIKeyQPIOQLJXMZWNFJ-LJASKYJCSA-L
XLogP-8.67
TPSA200.93 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.28
LogP ≤ 5-8.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze (2S,3S)-1-[(2S,3S)-3-carboxylato-3-[[(3S)-3-carboxylato-3-hydroxypropyl]azaniumyl]-2-hydroxypropyl]-3-hydroxyazetidine-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-hydroxy-2'-deoxymugineate
CID 25202352
2'-Deoxymugineate
CID 45266659
Mugineate(2-)
CID 45266663
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,3S)-1-[(2S,3S)-3-carboxylato-3-[[(3S)-3-carboxylato-3-hydroxypropyl]azaniumyl]-2-hydroxypropyl]-3-hydroxyazetidine-2-carboxylate?
The IUPAC name of (2S,3S)-1-[(2S,3S)-3-carboxylato-3-[[(3S)-3-carboxylato-3-hydroxypropyl]azaniumyl]-2-hydroxypropyl]-3-hydroxyazetidine-2-carboxylate (CID 25201082) is (2S,3S)-1-[(2S,3S)-3-carboxylato-3-[[(3S)-3-carboxylato-3-hydroxypropyl]azaniumyl]-2-hydroxypropyl]-3-hydroxyazetidine-2-carboxylate.
What is the SMILES notation for (2S,3S)-1-[(2S,3S)-3-carboxylato-3-[[(3S)-3-carboxylato-3-hydroxypropyl]azaniumyl]-2-hydroxypropyl]-3-hydroxyazetidine-2-carboxylate?
The canonical SMILES for (2S,3S)-1-[(2S,3S)-3-carboxylato-3-[[(3S)-3-carboxylato-3-hydroxypropyl]azaniumyl]-2-hydroxypropyl]-3-hydroxyazetidine-2-carboxylate is O=C([O-])[C@@H]([NH2+]CC[C@H](O)C(=O)[O-])[C@@H](O)CN1C[C@H](O)[C@H]1C(=O)[O-].
What is the InChIKey of (2S,3S)-1-[(2S,3S)-3-carboxylato-3-[[(3S)-3-carboxylato-3-hydroxypropyl]azaniumyl]-2-hydroxypropyl]-3-hydroxyazetidine-2-carboxylate?
The InChIKey is QPIOQLJXMZWNFJ-LJASKYJCSA-L. The full InChI is InChI=1S/C12H20N2O9/c15-5(10(18)19)1-2-13-8(11(20)21)6(16)3-14-4-7(17)9(14)12(22)23/h5-9,13,15-17H,1-4H2,(H,18,19)(H,20,21)(H,22,23)/p-2/t5-,6-,7-,8-,9-/m0/s1.
What are the key properties of (2S,3S)-1-[(2S,3S)-3-carboxylato-3-[[(3S)-3-carboxylato-3-hydroxypropyl]azaniumyl]-2-hydroxypropyl]-3-hydroxyazetidine-2-carboxylate?
(2S,3S)-1-[(2S,3S)-3-carboxylato-3-[[(3S)-3-carboxylato-3-hydroxypropyl]azaniumyl]-2-hydroxypropyl]-3-hydroxyazetidine-2-carboxylate has a molecular weight of 334.28 g/mol, XLogP of -8.67, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-1-[(2S,3S)-3-carboxylato-3-[[(3S)-3-carboxylato-3-hydroxypropyl]azaniumyl]-2-hydroxypropyl]-3-hydroxyazetidine-2-carboxylate is sourced from PubChem (CID 25201082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).