1-[3-[(3-azaniumyl-3-carboxylatopropyl)amino]-3-carboxylatopropyl]azetidine-2-carboxylate

C12H19N3O6-2 — CID 58705180

IUPAC1-[3-[(3-azaniumyl-3-carboxylatopropyl)amino]-3-carboxylatopropyl]azetidine-2-carboxylate
SMILES[NH3+]C(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)/p-2
InChIKeyKRGPXXHMOXVMMM-UHFFFAOYSA-L
MW301.30 g/mol
LogP-6.34
Rot. Bonds10

About 1-[3-[(3-azaniumyl-3-carboxylatopropyl)amino]-3-carboxylatopropyl]azetidine-2-carboxylate

1-[3-[(3-azaniumyl-3-carboxylatopropyl)amino]-3-carboxylatopropyl]azetidine-2-carboxylate (PubChem CID 58705180) has the molecular formula C12H19N3O6-2 and a molecular weight of 301.30 g/mol. Its IUPAC name is 1-[3-[(3-azaniumyl-3-carboxylatopropyl)amino]-3-carboxylatopropyl]azetidine-2-carboxylate.

Molecular Properties

Compound Name1-[3-[(3-azaniumyl-3-carboxylatopropyl)amino]-3-carboxylatopropyl]azetidine-2-carboxylate
PubChem CID58705180
Molecular FormulaC12H19N3O6-2
Molecular Weight301.30 g/mol
Exact Mass301.13
IUPAC Name1-[3-[(3-azaniumyl-3-carboxylatopropyl)amino]-3-carboxylatopropyl]azetidine-2-carboxylate
SMILES[NH3+]C(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)/p-2
InChIKeyKRGPXXHMOXVMMM-UHFFFAOYSA-L
XLogP-6.34
TPSA163.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.30
LogP ≤ 5-6.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[3-[(3-azaniumyl-3-carboxylatopropyl)amino]-3-carboxylatopropyl]azetidine-2-carboxylate with MolForge

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Related Compounds

Nicotianamine
CID 9882882
(2S)-1-[(3S)-3-{[(3S)-3-ammonio-3-carboxylatopropyl]ammonio}-3-carboxylatopropyl]azetidinium-2-carboxylate
CID 49852318
3''-Deamino-3''-oxonicotianamine
CID 11954188
3''-Deamino-3''-oxonicotianaminium(1-)
CID 25201327
N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid
CID 3450503
(S,S,S)-nicotianamine monoanion
CID 53477635
(2S,4S)-2-amino-4-[3-[(2R)-2-carboxyazetidin-1-yl]propylamino]pentanedioic acid
CID 162962112
alpha-Amino-2-carboxy-1-azetidinebutanoic acid
CID 13892425
CID 58715057
CID 58715057
Carboxyspermidine(2+)
CID 70678730
Fe(II)-NA
CID 49859726
2-({2-[Bis(carboxymethyl)amino]ethyl-(carboxymethyl)}amino)acetic acid
CID 87394782

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(3-azaniumyl-3-carboxylatopropyl)amino]-3-carboxylatopropyl]azetidine-2-carboxylate?
The IUPAC name of 1-[3-[(3-azaniumyl-3-carboxylatopropyl)amino]-3-carboxylatopropyl]azetidine-2-carboxylate (CID 58705180) is 1-[3-[(3-azaniumyl-3-carboxylatopropyl)amino]-3-carboxylatopropyl]azetidine-2-carboxylate.
What is the SMILES notation for 1-[3-[(3-azaniumyl-3-carboxylatopropyl)amino]-3-carboxylatopropyl]azetidine-2-carboxylate?
The canonical SMILES for 1-[3-[(3-azaniumyl-3-carboxylatopropyl)amino]-3-carboxylatopropyl]azetidine-2-carboxylate is [NH3+]C(CCNC(CCN1CCC1C(=O)[O-])C(=O)[O-])C(=O)[O-].
What is the InChIKey of 1-[3-[(3-azaniumyl-3-carboxylatopropyl)amino]-3-carboxylatopropyl]azetidine-2-carboxylate?
The InChIKey is KRGPXXHMOXVMMM-UHFFFAOYSA-L. 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)/p-2.
What are the key properties of 1-[3-[(3-azaniumyl-3-carboxylatopropyl)amino]-3-carboxylatopropyl]azetidine-2-carboxylate?
1-[3-[(3-azaniumyl-3-carboxylatopropyl)amino]-3-carboxylatopropyl]azetidine-2-carboxylate has a molecular weight of 301.30 g/mol, XLogP of -6.34, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(3-azaniumyl-3-carboxylatopropyl)amino]-3-carboxylatopropyl]azetidine-2-carboxylate is sourced from PubChem (CID 58705180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).