2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(thian-4-ylamino)azetidin-3-yl]acetic acid

C15H26N2O4S — CID 107143162

IUPAC2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(thian-4-ylamino)azetidin-3-yl]acetic acid
SMILESCC(C)(C)OC(=O)N1CC(CC(=O)O)(NC2CCSCC2)C1
InChIInChI=1S/C15H26N2O4S/c1-14(2,3)21-13(20)17-9-15(10-17,8-12(18)19)16-11-4-6-22-7-5-11/h11,16H,4-10H2,1-3H3,(H,18,19)
InChIKeyIQPVMIACYTUKIK-UHFFFAOYSA-N
MW330.45 g/mol
LogP1.94
Rot. Bonds4

About 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(thian-4-ylamino)azetidin-3-yl]acetic acid

2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(thian-4-ylamino)azetidin-3-yl]acetic acid (PubChem CID 107143162) has the molecular formula C15H26N2O4S and a molecular weight of 330.45 g/mol. Its IUPAC name is 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(thian-4-ylamino)azetidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(thian-4-ylamino)azetidin-3-yl]acetic acid
PubChem CID107143162
Molecular FormulaC15H26N2O4S
Molecular Weight330.45 g/mol
Exact Mass330.16
IUPAC Name2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(thian-4-ylamino)azetidin-3-yl]acetic acid
SMILESCC(C)(C)OC(=O)N1CC(CC(=O)O)(NC2CCSCC2)C1
InChIInChI=1S/C15H26N2O4S/c1-14(2,3)21-13(20)17-9-15(10-17,8-12(18)19)16-11-4-6-22-7-5-11/h11,16H,4-10H2,1-3H3,(H,18,19)
InChIKeyIQPVMIACYTUKIK-UHFFFAOYSA-N
XLogP1.94
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.45
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(thian-3-ylamino)azetidin-3-yl]acetic acid
CID 107143187
2-[3-(cyclohex-3-en-1-ylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid
CID 107142811
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-(7-oxabicyclo[2.2.1]heptan-2-ylamino)azetidin-3-yl]acetic acid
CID 107142897
2-[3-(3-methylbutan-2-ylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid
CID 107142076
2-[3-[(2-amino-2-oxoethyl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid
CID 107142237
2-[3-(butylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid
CID 107142151
2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(2-methylprop-2-enylamino)azetidin-3-yl]acetic acid
CID 107143193
2-[3-(4-methylanilino)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid
CID 107142221
2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(2-propan-2-yloxyethylamino)azetidin-3-yl]acetic acid
CID 107143135
2-[3-(2,3-dimethylbutylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid
CID 107142785
2-[3-[[2-(dimethylamino)-2-oxoethyl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid
CID 107142308

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(thian-4-ylamino)azetidin-3-yl]acetic acid?
The IUPAC name of 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(thian-4-ylamino)azetidin-3-yl]acetic acid (CID 107143162) is 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(thian-4-ylamino)azetidin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(thian-4-ylamino)azetidin-3-yl]acetic acid?
The canonical SMILES for 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(thian-4-ylamino)azetidin-3-yl]acetic acid is CC(C)(C)OC(=O)N1CC(CC(=O)O)(NC2CCSCC2)C1.
What is the InChIKey of 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(thian-4-ylamino)azetidin-3-yl]acetic acid?
The InChIKey is IQPVMIACYTUKIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2O4S/c1-14(2,3)21-13(20)17-9-15(10-17,8-12(18)19)16-11-4-6-22-7-5-11/h11,16H,4-10H2,1-3H3,(H,18,19).
What are the key properties of 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(thian-4-ylamino)azetidin-3-yl]acetic acid?
2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(thian-4-ylamino)azetidin-3-yl]acetic acid has a molecular weight of 330.45 g/mol, XLogP of 1.94, 4 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-(thian-4-ylamino)azetidin-3-yl]acetic acid is sourced from PubChem (CID 107143162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).