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

C14H26N2O6S — CID 107142414

IUPAC2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(3-methylsulfonylpropylamino)azetidin-3-yl]acetic acid
SMILESCC(C)(C)OC(=O)N1CC(CC(=O)O)(NCCCS(C)(=O)=O)C1
InChIInChI=1S/C14H26N2O6S/c1-13(2,3)22-12(19)16-9-14(10-16,8-11(17)18)15-6-5-7-23(4,20)21/h15H,5-10H2,1-4H3,(H,17,18)
InChIKeyYTVWRPOZCUVAIW-UHFFFAOYSA-N
MW350.44 g/mol
LogP0.47
Rot. Bonds7

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

2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(3-methylsulfonylpropylamino)azetidin-3-yl]acetic acid (PubChem CID 107142414) has the molecular formula C14H26N2O6S and a molecular weight of 350.44 g/mol. Its IUPAC name is 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(3-methylsulfonylpropylamino)azetidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(3-methylsulfonylpropylamino)azetidin-3-yl]acetic acid
PubChem CID107142414
Molecular FormulaC14H26N2O6S
Molecular Weight350.44 g/mol
Exact Mass350.15
IUPAC Name2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(3-methylsulfonylpropylamino)azetidin-3-yl]acetic acid
SMILESCC(C)(C)OC(=O)N1CC(CC(=O)O)(NCCCS(C)(=O)=O)C1
InChIInChI=1S/C14H26N2O6S/c1-13(2,3)22-12(19)16-9-14(10-16,8-11(17)18)15-6-5-7-23(4,20)21/h15H,5-10H2,1-4H3,(H,17,18)
InChIKeyYTVWRPOZCUVAIW-UHFFFAOYSA-N
XLogP0.47
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(butylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid
CID 107142151
2-[3-(3-methoxypropylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid
CID 107142294
2-[3-[(5-amino-5-oxopentyl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid
CID 106238329
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-(3-hydroxybutylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid
CID 107142777
2-[3-[(2-amino-2-oxoethyl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid
CID 107142237
2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(2-methylprop-2-enylamino)azetidin-3-yl]acetic acid
CID 107143193
2-[3-[[2-(dimethylamino)-2-oxoethyl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid
CID 107142308
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-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(3-methylsulfonylpropylamino)azetidin-3-yl]acetic acid?
The IUPAC name of 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(3-methylsulfonylpropylamino)azetidin-3-yl]acetic acid (CID 107142414) is 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(3-methylsulfonylpropylamino)azetidin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(3-methylsulfonylpropylamino)azetidin-3-yl]acetic acid?
The canonical SMILES for 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(3-methylsulfonylpropylamino)azetidin-3-yl]acetic acid is CC(C)(C)OC(=O)N1CC(CC(=O)O)(NCCCS(C)(=O)=O)C1.
What is the InChIKey of 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(3-methylsulfonylpropylamino)azetidin-3-yl]acetic acid?
The InChIKey is YTVWRPOZCUVAIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O6S/c1-13(2,3)22-12(19)16-9-14(10-16,8-11(17)18)15-6-5-7-23(4,20)21/h15H,5-10H2,1-4H3,(H,17,18).
What are the key properties of 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(3-methylsulfonylpropylamino)azetidin-3-yl]acetic acid?
2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(3-methylsulfonylpropylamino)azetidin-3-yl]acetic acid has a molecular weight of 350.44 g/mol, XLogP of 0.47, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(3-methylsulfonylpropylamino)azetidin-3-yl]acetic acid is sourced from PubChem (CID 107142414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).