(2S)-1-[(3S)-3-carboxy-3-[(3-carboxy-3-oxopropyl)amino]propyl]azetidine-2-carboxylic acid

C12H18N2O7 — CID 11954188

IUPAC(2S)-1-[(3S)-3-carboxy-3-[(3-carboxy-3-oxopropyl)amino]propyl]azetidine-2-carboxylic acid
SMILESO=C(O)C(=O)CCN[C@@H](CCN1CC[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)/t7-,8-/m0/s1
InChIKeyPSBHIGYNXQIUQY-YUMQZZPRSA-N
MW302.28 g/mol
LogP-1.38
Rot. Bonds10

About (2S)-1-[(3S)-3-carboxy-3-[(3-carboxy-3-oxopropyl)amino]propyl]azetidine-2-carboxylic acid

(2S)-1-[(3S)-3-carboxy-3-[(3-carboxy-3-oxopropyl)amino]propyl]azetidine-2-carboxylic acid (PubChem CID 11954188) has the molecular formula C12H18N2O7 and a molecular weight of 302.28 g/mol. Its IUPAC name is (2S)-1-[(3S)-3-carboxy-3-[(3-carboxy-3-oxopropyl)amino]propyl]azetidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(3S)-3-carboxy-3-[(3-carboxy-3-oxopropyl)amino]propyl]azetidine-2-carboxylic acid
PubChem CID11954188
Molecular FormulaC12H18N2O7
Molecular Weight302.28 g/mol
Exact Mass302.11
IUPAC Name(2S)-1-[(3S)-3-carboxy-3-[(3-carboxy-3-oxopropyl)amino]propyl]azetidine-2-carboxylic acid
SMILESO=C(O)C(=O)CCN[C@@H](CCN1CC[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)/t7-,8-/m0/s1
InChIKeyPSBHIGYNXQIUQY-YUMQZZPRSA-N
XLogP-1.38
TPSA144.24 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.28
LogP ≤ 5-1.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Nicotianamine
CID 9882882
2'-Deoxymugineic acid
CID 189811
(2S)-1-[(3S)-3-{[(3S)-3-ammonio-3-carboxylatopropyl]ammonio}-3-carboxylatopropyl]azetidinium-2-carboxylate
CID 49852318
1-[3-Carboxy-3-[(3-carboxy-3-hydroxypropyl)amino]propyl]azetidine-2-carboxylic acid
CID 4641377
3''-Deamino-3''-oxonicotianaminium(1-)
CID 25201327
2'-Deoxymugineate
CID 45266659
N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid
CID 3450503
(S,S,S)-nicotianamine monoanion
CID 53477635
alpha-Amino-2-carboxy-1-azetidinebutanoic acid
CID 13892425
CID 58715057
CID 58715057
(2S)-1-[(3S)-3-carboxylato-3-[(3-carboxylato-3-hydroxypropyl)azaniumyl]propyl]azetidin-1-ium-2-carboxylate
CID 122706149
Fe(II)-NA
CID 49859726

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(3S)-3-carboxy-3-[(3-carboxy-3-oxopropyl)amino]propyl]azetidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[(3S)-3-carboxy-3-[(3-carboxy-3-oxopropyl)amino]propyl]azetidine-2-carboxylic acid (CID 11954188) is (2S)-1-[(3S)-3-carboxy-3-[(3-carboxy-3-oxopropyl)amino]propyl]azetidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(3S)-3-carboxy-3-[(3-carboxy-3-oxopropyl)amino]propyl]azetidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(3S)-3-carboxy-3-[(3-carboxy-3-oxopropyl)amino]propyl]azetidine-2-carboxylic acid is O=C(O)C(=O)CCN[C@@H](CCN1CC[C@H]1C(=O)O)C(=O)O.
What is the InChIKey of (2S)-1-[(3S)-3-carboxy-3-[(3-carboxy-3-oxopropyl)amino]propyl]azetidine-2-carboxylic acid?
The InChIKey is PSBHIGYNXQIUQY-YUMQZZPRSA-N. 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)/t7-,8-/m0/s1.
What are the key properties of (2S)-1-[(3S)-3-carboxy-3-[(3-carboxy-3-oxopropyl)amino]propyl]azetidine-2-carboxylic acid?
(2S)-1-[(3S)-3-carboxy-3-[(3-carboxy-3-oxopropyl)amino]propyl]azetidine-2-carboxylic acid has a molecular weight of 302.28 g/mol, XLogP of -1.38, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(3S)-3-carboxy-3-[(3-carboxy-3-oxopropyl)amino]propyl]azetidine-2-carboxylic acid is sourced from PubChem (CID 11954188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).