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

C12H21N3O6 — CID 3450503

IUPAC1-[3-[(3-amino-3-carboxypropyl)amino]-3-carboxypropyl]azetidine-2-carboxylic acid
SMILESNC(CCNC(CCN1CCC1C(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C12H21N3O6/c13-7(10(16)17)1-4-14-8(11(18)19)2-5-15-6-3-9(15)12(20)21/h7-9,14H,1-6,13H2,(H,16,17)(H,18,19)(H,20,21)
InChIKeyKRGPXXHMOXVMMM-UHFFFAOYSA-N
MW303.31 g/mol
LogP-1.62
Rot. Bonds10

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

1-[3-[(3-amino-3-carboxypropyl)amino]-3-carboxypropyl]azetidine-2-carboxylic acid (PubChem CID 3450503) has the molecular formula C12H21N3O6 and a molecular weight of 303.31 g/mol. Its IUPAC name is 1-[3-[(3-amino-3-carboxypropyl)amino]-3-carboxypropyl]azetidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[3-[(3-amino-3-carboxypropyl)amino]-3-carboxypropyl]azetidine-2-carboxylic acid
PubChem CID3450503
Molecular FormulaC12H21N3O6
Molecular Weight303.31 g/mol
Exact Mass303.14
IUPAC Name1-[3-[(3-amino-3-carboxypropyl)amino]-3-carboxypropyl]azetidine-2-carboxylic acid
SMILESNC(CCNC(CCN1CCC1C(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C12H21N3O6/c13-7(10(16)17)1-4-14-8(11(18)19)2-5-15-6-3-9(15)12(20)21/h7-9,14H,1-6,13H2,(H,16,17)(H,18,19)(H,20,21)
InChIKeyKRGPXXHMOXVMMM-UHFFFAOYSA-N
XLogP-1.62
TPSA153.19 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.31
LogP ≤ 5-1.62
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(3-amino-3-carboxypropyl)amino]-3-carboxypropyl]azetidine-2-carboxylic acid?
The IUPAC name of 1-[3-[(3-amino-3-carboxypropyl)amino]-3-carboxypropyl]azetidine-2-carboxylic acid (CID 3450503) is 1-[3-[(3-amino-3-carboxypropyl)amino]-3-carboxypropyl]azetidine-2-carboxylic acid.
What is the SMILES notation for 1-[3-[(3-amino-3-carboxypropyl)amino]-3-carboxypropyl]azetidine-2-carboxylic acid?
The canonical SMILES for 1-[3-[(3-amino-3-carboxypropyl)amino]-3-carboxypropyl]azetidine-2-carboxylic acid is NC(CCNC(CCN1CCC1C(=O)O)C(=O)O)C(=O)O.
What is the InChIKey of 1-[3-[(3-amino-3-carboxypropyl)amino]-3-carboxypropyl]azetidine-2-carboxylic acid?
The InChIKey is KRGPXXHMOXVMMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O6/c13-7(10(16)17)1-4-14-8(11(18)19)2-5-15-6-3-9(15)12(20)21/h7-9,14H,1-6,13H2,(H,16,17)(H,18,19)(H,20,21).
What are the key properties of 1-[3-[(3-amino-3-carboxypropyl)amino]-3-carboxypropyl]azetidine-2-carboxylic acid?
1-[3-[(3-amino-3-carboxypropyl)amino]-3-carboxypropyl]azetidine-2-carboxylic acid has a molecular weight of 303.31 g/mol, XLogP of -1.62, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(3-amino-3-carboxypropyl)amino]-3-carboxypropyl]azetidine-2-carboxylic acid is sourced from PubChem (CID 3450503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).