2-[4-methyl-7-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid

C17H22N2O5 — CID 23297768

IUPAC2-[4-methyl-7-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid
SMILESCN1Cc2cc(C(=O)OC(C)(C)C)ccc2NC(CC(=O)O)C1=O
InChIInChI=1S/C17H22N2O5/c1-17(2,3)24-16(23)10-5-6-12-11(7-10)9-19(4)15(22)13(18-12)8-14(20)21/h5-7,13,18H,8-9H2,1-4H3,(H,20,21)
InChIKeyNRXZLGJMWXXTOA-UHFFFAOYSA-N
MW334.37 g/mol
LogP1.87
Rot. Bonds3

About 2-[4-methyl-7-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid

2-[4-methyl-7-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid (PubChem CID 23297768) has the molecular formula C17H22N2O5 and a molecular weight of 334.37 g/mol. Its IUPAC name is 2-[4-methyl-7-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[4-methyl-7-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid
PubChem CID23297768
Molecular FormulaC17H22N2O5
Molecular Weight334.37 g/mol
Exact Mass334.15
IUPAC Name2-[4-methyl-7-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid
SMILESCN1Cc2cc(C(=O)OC(C)(C)C)ccc2NC(CC(=O)O)C1=O
InChIInChI=1S/C17H22N2O5/c1-17(2,3)24-16(23)10-5-6-12-11(7-10)9-19(4)15(22)13(18-12)8-14(20)21/h5-7,13,18H,8-9H2,1-4H3,(H,20,21)
InChIKeyNRXZLGJMWXXTOA-UHFFFAOYSA-N
XLogP1.87
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[4-methyl-7-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-methyl-7-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid?
The IUPAC name of 2-[4-methyl-7-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid (CID 23297768) is 2-[4-methyl-7-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid.
What is the SMILES notation for 2-[4-methyl-7-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid?
The canonical SMILES for 2-[4-methyl-7-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid is CN1Cc2cc(C(=O)OC(C)(C)C)ccc2NC(CC(=O)O)C1=O.
What is the InChIKey of 2-[4-methyl-7-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid?
The InChIKey is NRXZLGJMWXXTOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O5/c1-17(2,3)24-16(23)10-5-6-12-11(7-10)9-19(4)15(22)13(18-12)8-14(20)21/h5-7,13,18H,8-9H2,1-4H3,(H,20,21).
What are the key properties of 2-[4-methyl-7-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid?
2-[4-methyl-7-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid has a molecular weight of 334.37 g/mol, XLogP of 1.87, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methyl-7-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid is sourced from PubChem (CID 23297768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).