(2S)-1-[(3S)-3-[[(3S)-3-azaniumyl-3-carboxylatopropyl]amino]-3-carboxylatopropyl]azetidin-1-ium-2-carboxylate

C12H20N3O6- — CID 53477635

IUPAC(2S)-1-[(3S)-3-[[(3S)-3-azaniumyl-3-carboxylatopropyl]amino]-3-carboxylatopropyl]azetidin-1-ium-2-carboxylate
SMILES[NH3+][C@@H](CCN[C@@H](CC[NH+]1CC[C@H]1C(=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-1/t7-,8-,9-/m0/s1
InChIKeyKRGPXXHMOXVMMM-CIUDSAMLSA-M
MW302.31 g/mol
LogP-7.76
Rot. Bonds10

About (2S)-1-[(3S)-3-[[(3S)-3-azaniumyl-3-carboxylatopropyl]amino]-3-carboxylatopropyl]azetidin-1-ium-2-carboxylate

(2S)-1-[(3S)-3-[[(3S)-3-azaniumyl-3-carboxylatopropyl]amino]-3-carboxylatopropyl]azetidin-1-ium-2-carboxylate (PubChem CID 53477635) has the molecular formula C12H20N3O6- and a molecular weight of 302.31 g/mol. Its IUPAC name is (2S)-1-[(3S)-3-[[(3S)-3-azaniumyl-3-carboxylatopropyl]amino]-3-carboxylatopropyl]azetidin-1-ium-2-carboxylate.

Molecular Properties

Compound Name(2S)-1-[(3S)-3-[[(3S)-3-azaniumyl-3-carboxylatopropyl]amino]-3-carboxylatopropyl]azetidin-1-ium-2-carboxylate
PubChem CID53477635
Molecular FormulaC12H20N3O6-
Molecular Weight302.31 g/mol
Exact Mass302.14
IUPAC Name(2S)-1-[(3S)-3-[[(3S)-3-azaniumyl-3-carboxylatopropyl]amino]-3-carboxylatopropyl]azetidin-1-ium-2-carboxylate
SMILES[NH3+][C@@H](CCN[C@@H](CC[NH+]1CC[C@H]1C(=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-1/t7-,8-,9-/m0/s1
InChIKeyKRGPXXHMOXVMMM-CIUDSAMLSA-M
XLogP-7.76
TPSA164.50 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.31
LogP ≤ 5-7.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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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
CID 58715057
CID 58715057
3''-Deamino-3''-oxonicotianaminium(1-)
CID 25201327
Carboxyspermidine(2+)
CID 70678730
(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
Fe(II)-NA
CID 49859726
2-({2-[Bis(carboxymethyl)amino]ethyl-(carboxymethyl)}amino)acetic acid
CID 87394782
(S,R,R)-nicotianamine
CID 12125542

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(3S)-3-[[(3S)-3-azaniumyl-3-carboxylatopropyl]amino]-3-carboxylatopropyl]azetidin-1-ium-2-carboxylate?
The IUPAC name of (2S)-1-[(3S)-3-[[(3S)-3-azaniumyl-3-carboxylatopropyl]amino]-3-carboxylatopropyl]azetidin-1-ium-2-carboxylate (CID 53477635) is (2S)-1-[(3S)-3-[[(3S)-3-azaniumyl-3-carboxylatopropyl]amino]-3-carboxylatopropyl]azetidin-1-ium-2-carboxylate.
What is the SMILES notation for (2S)-1-[(3S)-3-[[(3S)-3-azaniumyl-3-carboxylatopropyl]amino]-3-carboxylatopropyl]azetidin-1-ium-2-carboxylate?
The canonical SMILES for (2S)-1-[(3S)-3-[[(3S)-3-azaniumyl-3-carboxylatopropyl]amino]-3-carboxylatopropyl]azetidin-1-ium-2-carboxylate is [NH3+][C@@H](CCN[C@@H](CC[NH+]1CC[C@H]1C(=O)[O-])C(=O)[O-])C(=O)[O-].
What is the InChIKey of (2S)-1-[(3S)-3-[[(3S)-3-azaniumyl-3-carboxylatopropyl]amino]-3-carboxylatopropyl]azetidin-1-ium-2-carboxylate?
The InChIKey is KRGPXXHMOXVMMM-CIUDSAMLSA-M. 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-1/t7-,8-,9-/m0/s1.
What are the key properties of (2S)-1-[(3S)-3-[[(3S)-3-azaniumyl-3-carboxylatopropyl]amino]-3-carboxylatopropyl]azetidin-1-ium-2-carboxylate?
(2S)-1-[(3S)-3-[[(3S)-3-azaniumyl-3-carboxylatopropyl]amino]-3-carboxylatopropyl]azetidin-1-ium-2-carboxylate has a molecular weight of 302.31 g/mol, XLogP of -7.76, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(3S)-3-[[(3S)-3-azaniumyl-3-carboxylatopropyl]amino]-3-carboxylatopropyl]azetidin-1-ium-2-carboxylate is sourced from PubChem (CID 53477635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).