2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(2-propan-2-yloxyethylamino)azetidin-3-yl]acetic acid

C15H28N2O5 — CID 107143135

IUPAC2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(2-propan-2-yloxyethylamino)azetidin-3-yl]acetic acid
SMILESCC(C)OCCNC1(CC(=O)O)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C15H28N2O5/c1-11(2)21-7-6-16-15(8-12(18)19)9-17(10-15)13(20)22-14(3,4)5/h11,16H,6-10H2,1-5H3,(H,18,19)
InChIKeyXNAMIKRRWUDLMM-UHFFFAOYSA-N
MW316.40 g/mol
LogP1.47
Rot. Bonds7

About 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(2-propan-2-yloxyethylamino)azetidin-3-yl]acetic acid

2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(2-propan-2-yloxyethylamino)azetidin-3-yl]acetic acid (PubChem CID 107143135) has the molecular formula C15H28N2O5 and a molecular weight of 316.40 g/mol. Its IUPAC name is 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(2-propan-2-yloxyethylamino)azetidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(2-propan-2-yloxyethylamino)azetidin-3-yl]acetic acid
PubChem CID107143135
Molecular FormulaC15H28N2O5
Molecular Weight316.40 g/mol
Exact Mass316.20
IUPAC Name2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(2-propan-2-yloxyethylamino)azetidin-3-yl]acetic acid
SMILESCC(C)OCCNC1(CC(=O)O)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C15H28N2O5/c1-11(2)21-7-6-16-15(8-12(18)19)9-17(10-15)13(20)22-14(3,4)5/h11,16H,6-10H2,1-5H3,(H,18,19)
InChIKeyXNAMIKRRWUDLMM-UHFFFAOYSA-N
XLogP1.47
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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-(2-methylprop-2-enoxy)ethylamino]azetidin-3-yl]acetic acid
CID 107143208
2-[3-(3-methoxypropylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid
CID 107142294
2-[3-(butylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid
CID 107142151
2-[3-(2,3-dimethylbutylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid
CID 107142785
2-[3-[(2-hydroxy-3-methoxypropyl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid
CID 107142748
2-[3-[(5-amino-5-oxopentyl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid
CID 106238329
2-[3-(2-ethylbutylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid
CID 107143152
2-[3-[(2-cyclopropyl-2-hydroxyethyl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid
CID 107142696
2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(3-methylsulfonylpropylamino)azetidin-3-yl]acetic acid
CID 107142414
2-[3-[(2-amino-2-oxoethyl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid
CID 107142237
2-[3-(3-methylbutan-2-ylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid
CID 107142076

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(2-propan-2-yloxyethylamino)azetidin-3-yl]acetic acid?
The IUPAC name of 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(2-propan-2-yloxyethylamino)azetidin-3-yl]acetic acid (CID 107143135) is 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(2-propan-2-yloxyethylamino)azetidin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(2-propan-2-yloxyethylamino)azetidin-3-yl]acetic acid?
The canonical SMILES for 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(2-propan-2-yloxyethylamino)azetidin-3-yl]acetic acid is CC(C)OCCNC1(CC(=O)O)CN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(2-propan-2-yloxyethylamino)azetidin-3-yl]acetic acid?
The InChIKey is XNAMIKRRWUDLMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2O5/c1-11(2)21-7-6-16-15(8-12(18)19)9-17(10-15)13(20)22-14(3,4)5/h11,16H,6-10H2,1-5H3,(H,18,19).
What are the key properties of 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(2-propan-2-yloxyethylamino)azetidin-3-yl]acetic acid?
2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(2-propan-2-yloxyethylamino)azetidin-3-yl]acetic acid has a molecular weight of 316.40 g/mol, XLogP of 1.47, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(2-propan-2-yloxyethylamino)azetidin-3-yl]acetic acid is sourced from PubChem (CID 107143135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).