2-[3-[(5-amino-5-oxopentyl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid

C15H27N3O5 — CID 106238329

IUPAC2-[3-[(5-amino-5-oxopentyl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid
SMILESCC(C)(C)OC(=O)N1CC(CC(=O)O)(NCCCCC(N)=O)C1
InChIInChI=1S/C15H27N3O5/c1-14(2,3)23-13(22)18-9-15(10-18,8-12(20)21)17-7-5-4-6-11(16)19/h17H,4-10H2,1-3H3,(H2,16,19)(H,20,21)
InChIKeyGZSDGEFQPREDBD-UHFFFAOYSA-N
MW329.40 g/mol
LogP0.70
Rot. Bonds8

About 2-[3-[(5-amino-5-oxopentyl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid

2-[3-[(5-amino-5-oxopentyl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid (PubChem CID 106238329) has the molecular formula C15H27N3O5 and a molecular weight of 329.40 g/mol. Its IUPAC name is 2-[3-[(5-amino-5-oxopentyl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[(5-amino-5-oxopentyl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid
PubChem CID106238329
Molecular FormulaC15H27N3O5
Molecular Weight329.40 g/mol
Exact Mass329.20
IUPAC Name2-[3-[(5-amino-5-oxopentyl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid
SMILESCC(C)(C)OC(=O)N1CC(CC(=O)O)(NCCCCC(N)=O)C1
InChIInChI=1S/C15H27N3O5/c1-14(2,3)23-13(22)18-9-15(10-18,8-12(20)21)17-7-5-4-6-11(16)19/h17H,4-10H2,1-3H3,(H2,16,19)(H,20,21)
InChIKeyGZSDGEFQPREDBD-UHFFFAOYSA-N
XLogP0.70
TPSA121.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 50.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[3-[(5-amino-5-oxopentyl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid with MolForge

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Related Compounds

2-[3-(butylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid
CID 107142151
2-[3-[(2-amino-2-oxoethyl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid
CID 107142237
2-[3-(3-methoxypropylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid
CID 107142294
2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(3-methylsulfonylpropylamino)azetidin-3-yl]acetic acid
CID 107142414
2-[3-(3-hydroxybutylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid
CID 107142777
2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(2-propan-2-yloxyethylamino)azetidin-3-yl]acetic acid
CID 107143135
2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[2-(2-methylprop-2-enoxy)ethylamino]azetidin-3-yl]acetic acid
CID 107143208
2-[3-[[2-(dimethylamino)-2-oxoethyl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid
CID 107142308
2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(2-methylprop-2-enylamino)azetidin-3-yl]acetic acid
CID 107143193
2-[3-(2,3-dimethylbutylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid
CID 107142785
2-[3-(2-ethylbutylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid
CID 107143152
2-[3-[(2,2-difluoro-3-hydroxypropyl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid
CID 106178229

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(5-amino-5-oxopentyl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid?
The IUPAC name of 2-[3-[(5-amino-5-oxopentyl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid (CID 106238329) is 2-[3-[(5-amino-5-oxopentyl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid.
What is the SMILES notation for 2-[3-[(5-amino-5-oxopentyl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid?
The canonical SMILES for 2-[3-[(5-amino-5-oxopentyl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid is CC(C)(C)OC(=O)N1CC(CC(=O)O)(NCCCCC(N)=O)C1.
What is the InChIKey of 2-[3-[(5-amino-5-oxopentyl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid?
The InChIKey is GZSDGEFQPREDBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N3O5/c1-14(2,3)23-13(22)18-9-15(10-18,8-12(20)21)17-7-5-4-6-11(16)19/h17H,4-10H2,1-3H3,(H2,16,19)(H,20,21).
What are the key properties of 2-[3-[(5-amino-5-oxopentyl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid?
2-[3-[(5-amino-5-oxopentyl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid has a molecular weight of 329.40 g/mol, XLogP of 0.70, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(5-amino-5-oxopentyl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid is sourced from PubChem (CID 106238329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).