(2S)-1-[(3S)-3-carboxylato-3-[(3-carboxylato-3-oxopropyl)azaniumyl]propyl]azetidin-1-ium-2-carboxylate

C12H17N2O7- — CID 25201327

IUPAC(2S)-1-[(3S)-3-carboxylato-3-[(3-carboxylato-3-oxopropyl)azaniumyl]propyl]azetidin-1-ium-2-carboxylate
SMILESO=C([O-])C(=O)CC[NH2+][C@@H](CC[NH+]1CC[C@H]1C(=O)[O-])C(=O)[O-]
InChIInChI=1S/C12H18N2O7/c15-9(12(20)21)1-4-13-7(10(16)17)2-5-14-6-3-8(14)11(18)19/h7-8,13H,1-6H2,(H,16,17)(H,18,19)(H,20,21)/p-1/t7-,8-/m0/s1
InChIKeyPSBHIGYNXQIUQY-YUMQZZPRSA-M
MW301.28 g/mol
LogP-7.83
Rot. Bonds10

About (2S)-1-[(3S)-3-carboxylato-3-[(3-carboxylato-3-oxopropyl)azaniumyl]propyl]azetidin-1-ium-2-carboxylate

(2S)-1-[(3S)-3-carboxylato-3-[(3-carboxylato-3-oxopropyl)azaniumyl]propyl]azetidin-1-ium-2-carboxylate (PubChem CID 25201327) has the molecular formula C12H17N2O7- and a molecular weight of 301.28 g/mol. Its IUPAC name is (2S)-1-[(3S)-3-carboxylato-3-[(3-carboxylato-3-oxopropyl)azaniumyl]propyl]azetidin-1-ium-2-carboxylate.

Molecular Properties

Compound Name(2S)-1-[(3S)-3-carboxylato-3-[(3-carboxylato-3-oxopropyl)azaniumyl]propyl]azetidin-1-ium-2-carboxylate
PubChem CID25201327
Molecular FormulaC12H17N2O7-
Molecular Weight301.28 g/mol
Exact Mass301.10
IUPAC Name(2S)-1-[(3S)-3-carboxylato-3-[(3-carboxylato-3-oxopropyl)azaniumyl]propyl]azetidin-1-ium-2-carboxylate
SMILESO=C([O-])C(=O)CC[NH2+][C@@H](CC[NH+]1CC[C@H]1C(=O)[O-])C(=O)[O-]
InChIInChI=1S/C12H18N2O7/c15-9(12(20)21)1-4-13-7(10(16)17)2-5-14-6-3-8(14)11(18)19/h7-8,13H,1-6H2,(H,16,17)(H,18,19)(H,20,21)/p-1/t7-,8-/m0/s1
InChIKeyPSBHIGYNXQIUQY-YUMQZZPRSA-M
XLogP-7.83
TPSA158.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.28
LogP ≤ 5-7.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze (2S)-1-[(3S)-3-carboxylato-3-[(3-carboxylato-3-oxopropyl)azaniumyl]propyl]azetidin-1-ium-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
N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid
CID 3450503
(S,S,S)-nicotianamine monoanion
CID 53477635
CID 58715057
CID 58715057
Fe(II)-NA
CID 49859726
(S,R,R)-nicotianamine
CID 12125542
(R,S,S)-Nicotianamine
CID 13892427
(R,R,R)-nicotianamine
CID 16048623
1-[3-[(3-Azaniumyl-3-carboxylatopropyl)amino]-3-carboxylatopropyl]azetidine-2-carboxylate
CID 58705180
(2S)-1-[(3S)-3-[[(3S)-3-amino-3-carboxypropyl]amino]-3-carboxypropyl]azetidine-2-carboxylic acid;iron
CID 66892050

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(3S)-3-carboxylato-3-[(3-carboxylato-3-oxopropyl)azaniumyl]propyl]azetidin-1-ium-2-carboxylate?
The IUPAC name of (2S)-1-[(3S)-3-carboxylato-3-[(3-carboxylato-3-oxopropyl)azaniumyl]propyl]azetidin-1-ium-2-carboxylate (CID 25201327) is (2S)-1-[(3S)-3-carboxylato-3-[(3-carboxylato-3-oxopropyl)azaniumyl]propyl]azetidin-1-ium-2-carboxylate.
What is the SMILES notation for (2S)-1-[(3S)-3-carboxylato-3-[(3-carboxylato-3-oxopropyl)azaniumyl]propyl]azetidin-1-ium-2-carboxylate?
The canonical SMILES for (2S)-1-[(3S)-3-carboxylato-3-[(3-carboxylato-3-oxopropyl)azaniumyl]propyl]azetidin-1-ium-2-carboxylate is O=C([O-])C(=O)CC[NH2+][C@@H](CC[NH+]1CC[C@H]1C(=O)[O-])C(=O)[O-].
What is the InChIKey of (2S)-1-[(3S)-3-carboxylato-3-[(3-carboxylato-3-oxopropyl)azaniumyl]propyl]azetidin-1-ium-2-carboxylate?
The InChIKey is PSBHIGYNXQIUQY-YUMQZZPRSA-M. The full InChI is InChI=1S/C12H18N2O7/c15-9(12(20)21)1-4-13-7(10(16)17)2-5-14-6-3-8(14)11(18)19/h7-8,13H,1-6H2,(H,16,17)(H,18,19)(H,20,21)/p-1/t7-,8-/m0/s1.
What are the key properties of (2S)-1-[(3S)-3-carboxylato-3-[(3-carboxylato-3-oxopropyl)azaniumyl]propyl]azetidin-1-ium-2-carboxylate?
(2S)-1-[(3S)-3-carboxylato-3-[(3-carboxylato-3-oxopropyl)azaniumyl]propyl]azetidin-1-ium-2-carboxylate has a molecular weight of 301.28 g/mol, XLogP of -7.83, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(3S)-3-carboxylato-3-[(3-carboxylato-3-oxopropyl)azaniumyl]propyl]azetidin-1-ium-2-carboxylate is sourced from PubChem (CID 25201327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).