2-methyl-3-[methyl-[(1-methyl-2,3,4,5-tetrahydro-1-benzazepin-5-yl)carbamoyl]amino]propanoic acid

C17H25N3O3 — CID 122016764

IUPAC2-methyl-3-[methyl-[(1-methyl-2,3,4,5-tetrahydro-1-benzazepin-5-yl)carbamoyl]amino]propanoic acid
SMILESCC(CN(C)C(=O)NC1CCCN(C)c2ccccc21)C(=O)O
InChIInChI=1S/C17H25N3O3/c1-12(16(21)22)11-20(3)17(23)18-14-8-6-10-19(2)15-9-5-4-7-13(14)15/h4-5,7,9,12,14H,6,8,10-11H2,1-3H3,(H,18,23)(H,21,22)
InChIKeyYSMCBBWQKDCJHS-UHFFFAOYSA-N
MW319.41 g/mol
LogP2.32
Rot. Bonds4

About 2-methyl-3-[methyl-[(1-methyl-2,3,4,5-tetrahydro-1-benzazepin-5-yl)carbamoyl]amino]propanoic acid

2-methyl-3-[methyl-[(1-methyl-2,3,4,5-tetrahydro-1-benzazepin-5-yl)carbamoyl]amino]propanoic acid (PubChem CID 122016764) has the molecular formula C17H25N3O3 and a molecular weight of 319.41 g/mol. Its IUPAC name is 2-methyl-3-[methyl-[(1-methyl-2,3,4,5-tetrahydro-1-benzazepin-5-yl)carbamoyl]amino]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-[methyl-[(1-methyl-2,3,4,5-tetrahydro-1-benzazepin-5-yl)carbamoyl]amino]propanoic acid
PubChem CID122016764
Molecular FormulaC17H25N3O3
Molecular Weight319.41 g/mol
Exact Mass319.19
IUPAC Name2-methyl-3-[methyl-[(1-methyl-2,3,4,5-tetrahydro-1-benzazepin-5-yl)carbamoyl]amino]propanoic acid
SMILESCC(CN(C)C(=O)NC1CCCN(C)c2ccccc21)C(=O)O
InChIInChI=1S/C17H25N3O3/c1-12(16(21)22)11-20(3)17(23)18-14-8-6-10-19(2)15-9-5-4-7-13(14)15/h4-5,7,9,12,14H,6,8,10-11H2,1-3H3,(H,18,23)(H,21,22)
InChIKeyYSMCBBWQKDCJHS-UHFFFAOYSA-N
XLogP2.32
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[methyl-[(1-methyl-2,3,4,5-tetrahydro-1-benzazepin-5-yl)carbamoyl]amino]propanoic acid?
The IUPAC name of 2-methyl-3-[methyl-[(1-methyl-2,3,4,5-tetrahydro-1-benzazepin-5-yl)carbamoyl]amino]propanoic acid (CID 122016764) is 2-methyl-3-[methyl-[(1-methyl-2,3,4,5-tetrahydro-1-benzazepin-5-yl)carbamoyl]amino]propanoic acid.
What is the SMILES notation for 2-methyl-3-[methyl-[(1-methyl-2,3,4,5-tetrahydro-1-benzazepin-5-yl)carbamoyl]amino]propanoic acid?
The canonical SMILES for 2-methyl-3-[methyl-[(1-methyl-2,3,4,5-tetrahydro-1-benzazepin-5-yl)carbamoyl]amino]propanoic acid is CC(CN(C)C(=O)NC1CCCN(C)c2ccccc21)C(=O)O.
What is the InChIKey of 2-methyl-3-[methyl-[(1-methyl-2,3,4,5-tetrahydro-1-benzazepin-5-yl)carbamoyl]amino]propanoic acid?
The InChIKey is YSMCBBWQKDCJHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O3/c1-12(16(21)22)11-20(3)17(23)18-14-8-6-10-19(2)15-9-5-4-7-13(14)15/h4-5,7,9,12,14H,6,8,10-11H2,1-3H3,(H,18,23)(H,21,22).
What are the key properties of 2-methyl-3-[methyl-[(1-methyl-2,3,4,5-tetrahydro-1-benzazepin-5-yl)carbamoyl]amino]propanoic acid?
2-methyl-3-[methyl-[(1-methyl-2,3,4,5-tetrahydro-1-benzazepin-5-yl)carbamoyl]amino]propanoic acid has a molecular weight of 319.41 g/mol, XLogP of 2.32, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[methyl-[(1-methyl-2,3,4,5-tetrahydro-1-benzazepin-5-yl)carbamoyl]amino]propanoic acid is sourced from PubChem (CID 122016764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).