2-[1-(2,4-diamino-4-oxobutanoyl)-3-methylazetidin-3-yl]oxyacetic acid

C10H17N3O5 — CID 102658294

IUPAC2-[1-(2,4-diamino-4-oxobutanoyl)-3-methylazetidin-3-yl]oxyacetic acid
SMILESCC1(OCC(=O)O)CN(C(=O)C(N)CC(N)=O)C1
InChIInChI=1S/C10H17N3O5/c1-10(18-3-8(15)16)4-13(5-10)9(17)6(11)2-7(12)14/h6H,2-5,11H2,1H3,(H2,12,14)(H,15,16)
InChIKeyRPLPPKMWCDEKDS-UHFFFAOYSA-N
MW259.26 g/mol
LogP-2.11
Rot. Bonds6

About 2-[1-(2,4-diamino-4-oxobutanoyl)-3-methylazetidin-3-yl]oxyacetic acid

2-[1-(2,4-diamino-4-oxobutanoyl)-3-methylazetidin-3-yl]oxyacetic acid (PubChem CID 102658294) has the molecular formula C10H17N3O5 and a molecular weight of 259.26 g/mol. Its IUPAC name is 2-[1-(2,4-diamino-4-oxobutanoyl)-3-methylazetidin-3-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[1-(2,4-diamino-4-oxobutanoyl)-3-methylazetidin-3-yl]oxyacetic acid
PubChem CID102658294
Molecular FormulaC10H17N3O5
Molecular Weight259.26 g/mol
Exact Mass259.12
IUPAC Name2-[1-(2,4-diamino-4-oxobutanoyl)-3-methylazetidin-3-yl]oxyacetic acid
SMILESCC1(OCC(=O)O)CN(C(=O)C(N)CC(N)=O)C1
InChIInChI=1S/C10H17N3O5/c1-10(18-3-8(15)16)4-13(5-10)9(17)6(11)2-7(12)14/h6H,2-5,11H2,1H3,(H2,12,14)(H,15,16)
InChIKeyRPLPPKMWCDEKDS-UHFFFAOYSA-N
XLogP-2.11
TPSA135.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 5-2.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1-(2-amino-3,3-dimethylbutanoyl)-3-methylazetidin-3-yl]oxyacetic acid
CID 102658290
2-[1-(3-amino-3-phenylpropanoyl)-3-methylazetidin-3-yl]oxyacetic acid
CID 102658133
2-[1-(3-amino-2,2,3-trimethylbutanoyl)-3-methylazetidin-3-yl]oxyacetic acid
CID 102658238
2-[1-(1-aminocyclopentanecarbonyl)-3-methylazetidin-3-yl]oxyacetic acid
CID 102658307
2-[1-[bis(2-methylpropyl)carbamoyl]-3-methylazetidin-3-yl]oxyacetic acid
CID 102658652
2-(1-but-3-enoyl-3-methylazetidin-3-yl)oxyacetic acid
CID 102657283
2-[1-[(2-amino-2-oxoethyl)-butylcarbamoyl]-3-methylazetidin-3-yl]oxyacetic acid
CID 102658780
2-[3-methyl-1-(3,3,3-trifluoropropanoyl)azetidin-3-yl]oxyacetic acid
CID 102657306
2-[1-(3,4-dihydroxypyrrolidine-1-carbonyl)-3-methylazetidin-3-yl]oxyacetic acid
CID 106670657
2-[1-(4-aminocyclohexanecarbonyl)-3-methylazetidin-3-yl]oxyacetic acid
CID 102658225
2-[1-(7-aminoheptanoyl)-3-methylazetidin-3-yl]oxyacetic acid
CID 102658134
2-[1-(6-aminohexanoyl)-3-methylazetidin-3-yl]oxyacetic acid
CID 102658222

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,4-diamino-4-oxobutanoyl)-3-methylazetidin-3-yl]oxyacetic acid?
The IUPAC name of 2-[1-(2,4-diamino-4-oxobutanoyl)-3-methylazetidin-3-yl]oxyacetic acid (CID 102658294) is 2-[1-(2,4-diamino-4-oxobutanoyl)-3-methylazetidin-3-yl]oxyacetic acid.
What is the SMILES notation for 2-[1-(2,4-diamino-4-oxobutanoyl)-3-methylazetidin-3-yl]oxyacetic acid?
The canonical SMILES for 2-[1-(2,4-diamino-4-oxobutanoyl)-3-methylazetidin-3-yl]oxyacetic acid is CC1(OCC(=O)O)CN(C(=O)C(N)CC(N)=O)C1.
What is the InChIKey of 2-[1-(2,4-diamino-4-oxobutanoyl)-3-methylazetidin-3-yl]oxyacetic acid?
The InChIKey is RPLPPKMWCDEKDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O5/c1-10(18-3-8(15)16)4-13(5-10)9(17)6(11)2-7(12)14/h6H,2-5,11H2,1H3,(H2,12,14)(H,15,16).
What are the key properties of 2-[1-(2,4-diamino-4-oxobutanoyl)-3-methylazetidin-3-yl]oxyacetic acid?
2-[1-(2,4-diamino-4-oxobutanoyl)-3-methylazetidin-3-yl]oxyacetic acid has a molecular weight of 259.26 g/mol, XLogP of -2.11, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,4-diamino-4-oxobutanoyl)-3-methylazetidin-3-yl]oxyacetic acid is sourced from PubChem (CID 102658294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).