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

C12H20N2O8 — CID 3085404

IUPAC1-[3-carboxy-3-[(3-carboxy-3-hydroxypropyl)amino]-2-hydroxypropyl]azetidine-2-carboxylic acid
SMILESO=C(O)C(O)CCNC(C(=O)O)C(O)CN1CCC1C(=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)
InChIKeyGJRGEVKCJPPZIT-UHFFFAOYSA-N
MW320.30 g/mol
LogP-2.62
Rot. Bonds10

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

1-[3-carboxy-3-[(3-carboxy-3-hydroxypropyl)amino]-2-hydroxypropyl]azetidine-2-carboxylic acid (PubChem CID 3085404) has the molecular formula C12H20N2O8 and a molecular weight of 320.30 g/mol. Its IUPAC name is 1-[3-carboxy-3-[(3-carboxy-3-hydroxypropyl)amino]-2-hydroxypropyl]azetidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[3-carboxy-3-[(3-carboxy-3-hydroxypropyl)amino]-2-hydroxypropyl]azetidine-2-carboxylic acid
PubChem CID3085404
Molecular FormulaC12H20N2O8
Molecular Weight320.30 g/mol
Exact Mass320.12
IUPAC Name1-[3-carboxy-3-[(3-carboxy-3-hydroxypropyl)amino]-2-hydroxypropyl]azetidine-2-carboxylic acid
SMILESO=C(O)C(O)CCNC(C(=O)O)C(O)CN1CCC1C(=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)
InChIKeyGJRGEVKCJPPZIT-UHFFFAOYSA-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

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Related Compounds

avenic acid A
CID 16070004
2'-Deoxymugineic acid
CID 189811
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
3-Hydroxymugineic acid
CID 194573
Mugineic acid
CID 11067153
Mugineate(1-)
CID 86289375

Frequently Asked Questions

What is the IUPAC name of 1-[3-carboxy-3-[(3-carboxy-3-hydroxypropyl)amino]-2-hydroxypropyl]azetidine-2-carboxylic acid?
The IUPAC name of 1-[3-carboxy-3-[(3-carboxy-3-hydroxypropyl)amino]-2-hydroxypropyl]azetidine-2-carboxylic acid (CID 3085404) is 1-[3-carboxy-3-[(3-carboxy-3-hydroxypropyl)amino]-2-hydroxypropyl]azetidine-2-carboxylic acid.
What is the SMILES notation for 1-[3-carboxy-3-[(3-carboxy-3-hydroxypropyl)amino]-2-hydroxypropyl]azetidine-2-carboxylic acid?
The canonical SMILES for 1-[3-carboxy-3-[(3-carboxy-3-hydroxypropyl)amino]-2-hydroxypropyl]azetidine-2-carboxylic acid is O=C(O)C(O)CCNC(C(=O)O)C(O)CN1CCC1C(=O)O.
What is the InChIKey of 1-[3-carboxy-3-[(3-carboxy-3-hydroxypropyl)amino]-2-hydroxypropyl]azetidine-2-carboxylic acid?
The InChIKey is GJRGEVKCJPPZIT-UHFFFAOYSA-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).
What are the key properties of 1-[3-carboxy-3-[(3-carboxy-3-hydroxypropyl)amino]-2-hydroxypropyl]azetidine-2-carboxylic acid?
1-[3-carboxy-3-[(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 1-[3-carboxy-3-[(3-carboxy-3-hydroxypropyl)amino]-2-hydroxypropyl]azetidine-2-carboxylic acid is sourced from PubChem (CID 3085404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).