(2S)-1-[(2S,3S)-3-carboxy-3-[[(3S)-3-carboxy-3-hydroxypropyl]amino]-2-hydroxypropyl]azetidine-2-carboxylic acid

C12H20N2O8 — CID 11067153

IUPAC(2S)-1-[(2S,3S)-3-carboxy-3-[[(3S)-3-carboxy-3-hydroxypropyl]amino]-2-hydroxypropyl]azetidine-2-carboxylic acid
SMILESO=C(O)[C@@H](NCC[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)/t6-,7-,8-,9-/m0/s1
InChIKeyGJRGEVKCJPPZIT-JBDRJPRFSA-N
MW320.30 g/mol
LogP-2.62
Rot. Bonds10

About (2S)-1-[(2S,3S)-3-carboxy-3-[[(3S)-3-carboxy-3-hydroxypropyl]amino]-2-hydroxypropyl]azetidine-2-carboxylic acid

(2S)-1-[(2S,3S)-3-carboxy-3-[[(3S)-3-carboxy-3-hydroxypropyl]amino]-2-hydroxypropyl]azetidine-2-carboxylic acid (PubChem CID 11067153) has the molecular formula C12H20N2O8 and a molecular weight of 320.30 g/mol. Its IUPAC name is (2S)-1-[(2S,3S)-3-carboxy-3-[[(3S)-3-carboxy-3-hydroxypropyl]amino]-2-hydroxypropyl]azetidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(2S,3S)-3-carboxy-3-[[(3S)-3-carboxy-3-hydroxypropyl]amino]-2-hydroxypropyl]azetidine-2-carboxylic acid
PubChem CID11067153
Molecular FormulaC12H20N2O8
Molecular Weight320.30 g/mol
Exact Mass320.12
IUPAC Name(2S)-1-[(2S,3S)-3-carboxy-3-[[(3S)-3-carboxy-3-hydroxypropyl]amino]-2-hydroxypropyl]azetidine-2-carboxylic acid
SMILESO=C(O)[C@@H](NCC[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)/t6-,7-,8-,9-/m0/s1
InChIKeyGJRGEVKCJPPZIT-JBDRJPRFSA-N
XLogP-2.62
TPSA167.63 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.30
LogP ≤ 5-2.62
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Analyze (2S)-1-[(2S,3S)-3-carboxy-3-[[(3S)-3-carboxy-3-hydroxypropyl]amino]-2-hydroxypropyl]azetidine-2-carboxylic acid 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
Mugineate(2-)
CID 45266663
Distichonic acid B
CID 131752452
1-[3-Carboxy-3-[(3-carboxy-3-hydroxypropyl)amino]-2-hydroxypropyl]-3-hydroxyazetidine-2-carboxylic acid
CID 13751493
3-Hydroxymugineic acid
CID 194573

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S,3S)-3-carboxy-3-[[(3S)-3-carboxy-3-hydroxypropyl]amino]-2-hydroxypropyl]azetidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[(2S,3S)-3-carboxy-3-[[(3S)-3-carboxy-3-hydroxypropyl]amino]-2-hydroxypropyl]azetidine-2-carboxylic acid (CID 11067153) is (2S)-1-[(2S,3S)-3-carboxy-3-[[(3S)-3-carboxy-3-hydroxypropyl]amino]-2-hydroxypropyl]azetidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(2S,3S)-3-carboxy-3-[[(3S)-3-carboxy-3-hydroxypropyl]amino]-2-hydroxypropyl]azetidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(2S,3S)-3-carboxy-3-[[(3S)-3-carboxy-3-hydroxypropyl]amino]-2-hydroxypropyl]azetidine-2-carboxylic acid is O=C(O)[C@@H](NCC[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-carboxy-3-[[(3S)-3-carboxy-3-hydroxypropyl]amino]-2-hydroxypropyl]azetidine-2-carboxylic acid?
The InChIKey is GJRGEVKCJPPZIT-JBDRJPRFSA-N. 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)/t6-,7-,8-,9-/m0/s1.
What are the key properties of (2S)-1-[(2S,3S)-3-carboxy-3-[[(3S)-3-carboxy-3-hydroxypropyl]amino]-2-hydroxypropyl]azetidine-2-carboxylic acid?
(2S)-1-[(2S,3S)-3-carboxy-3-[[(3S)-3-carboxy-3-hydroxypropyl]amino]-2-hydroxypropyl]azetidine-2-carboxylic acid has a molecular weight of 320.30 g/mol, XLogP of -2.62, 10 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S,3S)-3-carboxy-3-[[(3S)-3-carboxy-3-hydroxypropyl]amino]-2-hydroxypropyl]azetidine-2-carboxylic acid is sourced from PubChem (CID 11067153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).