methyl 3-[[2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetyl]amino]propanoate

C15H17N3O5 — CID 51837341

About methyl 3-[[2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetyl]amino]propanoate

methyl 3-[[2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetyl]amino]propanoate (PubChem CID 51837341) has the molecular formula C15H17N3O5 and a molecular weight of 319.32 g/mol. Its IUPAC name is methyl 3-[[2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetyl]amino]propanoate.

Molecular Properties

• Compound Name: methyl 3-[[2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetyl]amino]propanoate
• PubChem CID: 51837341
• Molecular Formula: C15H17N3O5
• Molecular Weight: 319.32 g/mol
• Exact Mass: 319.12
• IUPAC Name: methyl 3-[[2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetyl]amino]propanoate
• SMILES: COC(=O)CCNC(=O)C[C@H]1NC(=O)c2ccccc2NC1=O
• InChI: InChI=1S/C15H17N3O5/c1-23-13(20)6-7-16-12(19)8-11-15(22)17-10-5-3-2-4-9(10)14(21)18-11/h2-5,11H,6-8H2,1H3,(H,16,19)(H,17,22)(H,18,21)/t11-/m1/s1
• InChIKey: JIBKZCBPIMXNPQ-LLVKDONJSA-N
• XLogP: -0.19
• TPSA: 113.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	319.32
LogP ≤ 5	-0.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetyl]amino]propanoate?

The IUPAC name of methyl 3-[[2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetyl]amino]propanoate (CID 51837341) is methyl 3-[[2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetyl]amino]propanoate.

What is the SMILES notation for methyl 3-[[2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetyl]amino]propanoate?

The canonical SMILES for methyl 3-[[2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetyl]amino]propanoate is COC(=O)CCNC(=O)C[C@H]1NC(=O)c2ccccc2NC1=O.

What is the InChIKey of methyl 3-[[2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetyl]amino]propanoate?

The InChIKey is JIBKZCBPIMXNPQ-LLVKDONJSA-N. The full InChI is InChI=1S/C15H17N3O5/c1-23-13(20)6-7-16-12(19)8-11-15(22)17-10-5-3-2-4-9(10)14(21)18-11/h2-5,11H,6-8H2,1H3,(H,16,19)(H,17,22)(H,18,21)/t11-/m1/s1.

What are the key properties of methyl 3-[[2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetyl]amino]propanoate?

methyl 3-[[2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetyl]amino]propanoate has a molecular weight of 319.32 g/mol, XLogP of -0.19, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[[2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetyl]amino]propanoate is sourced from PubChem (CID 51837341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).