2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]-2-thiophen-3-ylacetic acid

C16H24N2O4S — CID 53249836

IUPAC2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]-2-thiophen-3-ylacetic acid
SMILESCC(C)(C)OC(=O)N1CCCN(C(C(=O)O)c2ccsc2)CC1
InChIInChI=1S/C16H24N2O4S/c1-16(2,3)22-15(21)18-7-4-6-17(8-9-18)13(14(19)20)12-5-10-23-11-12/h5,10-11,13H,4,6-9H2,1-3H3,(H,19,20)
InChIKeyGKQFMQTWRSMUME-UHFFFAOYSA-N
MW340.45 g/mol
LogP2.82
Rot. Bonds3

About 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]-2-thiophen-3-ylacetic acid

2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]-2-thiophen-3-ylacetic acid (PubChem CID 53249836) has the molecular formula C16H24N2O4S and a molecular weight of 340.45 g/mol. Its IUPAC name is 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]-2-thiophen-3-ylacetic acid.

Molecular Properties

Compound Name2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]-2-thiophen-3-ylacetic acid
PubChem CID53249836
Molecular FormulaC16H24N2O4S
Molecular Weight340.45 g/mol
Exact Mass340.15
IUPAC Name2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]-2-thiophen-3-ylacetic acid
SMILESCC(C)(C)OC(=O)N1CCCN(C(C(=O)O)c2ccsc2)CC1
InChIInChI=1S/C16H24N2O4S/c1-16(2,3)22-15(21)18-7-4-6-17(8-9-18)13(14(19)20)12-5-10-23-11-12/h5,10-11,13H,4,6-9H2,1-3H3,(H,19,20)
InChIKeyGKQFMQTWRSMUME-UHFFFAOYSA-N
XLogP2.82
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.45
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]-2-thiophen-3-ylacetic acid?
The IUPAC name of 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]-2-thiophen-3-ylacetic acid (CID 53249836) is 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]-2-thiophen-3-ylacetic acid.
What is the SMILES notation for 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]-2-thiophen-3-ylacetic acid?
The canonical SMILES for 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]-2-thiophen-3-ylacetic acid is CC(C)(C)OC(=O)N1CCCN(C(C(=O)O)c2ccsc2)CC1.
What is the InChIKey of 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]-2-thiophen-3-ylacetic acid?
The InChIKey is GKQFMQTWRSMUME-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O4S/c1-16(2,3)22-15(21)18-7-4-6-17(8-9-18)13(14(19)20)12-5-10-23-11-12/h5,10-11,13H,4,6-9H2,1-3H3,(H,19,20).
What are the key properties of 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]-2-thiophen-3-ylacetic acid?
2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]-2-thiophen-3-ylacetic acid has a molecular weight of 340.45 g/mol, XLogP of 2.82, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]-2-thiophen-3-ylacetic acid is sourced from PubChem (CID 53249836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).