2-[5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxo-3,4,5a,6-tetrahydro-1,5-benzodiazepin-1-yl]acetic acid

C17H24N2O5 — CID 69283101

IUPAC2-[5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxo-3,4,5a,6-tetrahydro-1,5-benzodiazepin-1-yl]acetic acid
SMILESCC(C)(C)OC(=O)CN1CCC(=O)N(CC(=O)O)C2=CC=CCC21
InChIInChI=1S/C17H24N2O5/c1-17(2,3)24-16(23)11-18-9-8-14(20)19(10-15(21)22)13-7-5-4-6-12(13)18/h4-5,7,12H,6,8-11H2,1-3H3,(H,21,22)
InChIKeySVNVQIILZIDTTD-UHFFFAOYSA-N
MW336.39 g/mol
LogP1.16
Rot. Bonds4

About 2-[5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxo-3,4,5a,6-tetrahydro-1,5-benzodiazepin-1-yl]acetic acid

2-[5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxo-3,4,5a,6-tetrahydro-1,5-benzodiazepin-1-yl]acetic acid (PubChem CID 69283101) has the molecular formula C17H24N2O5 and a molecular weight of 336.39 g/mol. Its IUPAC name is 2-[5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxo-3,4,5a,6-tetrahydro-1,5-benzodiazepin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxo-3,4,5a,6-tetrahydro-1,5-benzodiazepin-1-yl]acetic acid
PubChem CID69283101
Molecular FormulaC17H24N2O5
Molecular Weight336.39 g/mol
Exact Mass336.17
IUPAC Name2-[5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxo-3,4,5a,6-tetrahydro-1,5-benzodiazepin-1-yl]acetic acid
SMILESCC(C)(C)OC(=O)CN1CCC(=O)N(CC(=O)O)C2=CC=CCC21
InChIInChI=1S/C17H24N2O5/c1-17(2,3)24-16(23)11-18-9-8-14(20)19(10-15(21)22)13-7-5-4-6-12(13)18/h4-5,7,12H,6,8-11H2,1-3H3,(H,21,22)
InChIKeySVNVQIILZIDTTD-UHFFFAOYSA-N
XLogP1.16
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxo-3,4,5a,6-tetrahydro-1,5-benzodiazepin-1-yl]acetic acid?
The IUPAC name of 2-[5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxo-3,4,5a,6-tetrahydro-1,5-benzodiazepin-1-yl]acetic acid (CID 69283101) is 2-[5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxo-3,4,5a,6-tetrahydro-1,5-benzodiazepin-1-yl]acetic acid.
What is the SMILES notation for 2-[5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxo-3,4,5a,6-tetrahydro-1,5-benzodiazepin-1-yl]acetic acid?
The canonical SMILES for 2-[5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxo-3,4,5a,6-tetrahydro-1,5-benzodiazepin-1-yl]acetic acid is CC(C)(C)OC(=O)CN1CCC(=O)N(CC(=O)O)C2=CC=CCC21.
What is the InChIKey of 2-[5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxo-3,4,5a,6-tetrahydro-1,5-benzodiazepin-1-yl]acetic acid?
The InChIKey is SVNVQIILZIDTTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O5/c1-17(2,3)24-16(23)11-18-9-8-14(20)19(10-15(21)22)13-7-5-4-6-12(13)18/h4-5,7,12H,6,8-11H2,1-3H3,(H,21,22).
What are the key properties of 2-[5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxo-3,4,5a,6-tetrahydro-1,5-benzodiazepin-1-yl]acetic acid?
2-[5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxo-3,4,5a,6-tetrahydro-1,5-benzodiazepin-1-yl]acetic acid has a molecular weight of 336.39 g/mol, XLogP of 1.16, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxo-3,4,5a,6-tetrahydro-1,5-benzodiazepin-1-yl]acetic acid is sourced from PubChem (CID 69283101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).