(2S)-2-[[(3S)-1-(carboxymethyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-4-phenylbutanoic acid;hydrochloride

C22H25ClN2O5 — CID 13243516

About (2S)-2-[[(3S)-1-(carboxymethyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-4-phenylbutanoic acid;hydrochloride

(2S)-2-[[(3S)-1-(carboxymethyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-4-phenylbutanoic acid;hydrochloride (PubChem CID 13243516) has the molecular formula C22H25ClN2O5 and a molecular weight of 432.90 g/mol. Its IUPAC name is (2S)-2-[[(3S)-1-(carboxymethyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-4-phenylbutanoic acid;hydrochloride.

Molecular Properties

• Compound Name: (2S)-2-[[(3S)-1-(carboxymethyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-4-phenylbutanoic acid;hydrochloride
• PubChem CID: 13243516
• Molecular Formula: C22H25ClN2O5
• Molecular Weight: 432.90 g/mol
• Exact Mass: 432.15
• IUPAC Name: (2S)-2-[[(3S)-1-(carboxymethyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-4-phenylbutanoic acid;hydrochloride
• SMILES: Cl.O=C(O)CN1C(=O)[C@@H](N[C@@H](CCc2ccccc2)C(=O)O)CCc2ccccc21
• InChI: InChI=1S/C22H24N2O5.ClH/c25-20(26)14-24-19-9-5-4-8-16(19)11-13-17(21(24)27)23-18(22(28)29)12-10-15-6-2-1-3-7-15;/h1-9,17-18,23H,10-14H2,(H,25,26)(H,28,29);1H/t17-,18-;/m0./s1
• InChIKey: YTPHNZMVACGXHO-APTPAJQOSA-N
• XLogP: 2.52
• TPSA: 106.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	432.90
LogP ≤ 5	2.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(3S)-1-(carboxymethyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-4-phenylbutanoic acid;hydrochloride?

The IUPAC name of (2S)-2-[[(3S)-1-(carboxymethyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-4-phenylbutanoic acid;hydrochloride (CID 13243516) is (2S)-2-[[(3S)-1-(carboxymethyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-4-phenylbutanoic acid;hydrochloride.

What is the SMILES notation for (2S)-2-[[(3S)-1-(carboxymethyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-4-phenylbutanoic acid;hydrochloride?

The canonical SMILES for (2S)-2-[[(3S)-1-(carboxymethyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-4-phenylbutanoic acid;hydrochloride is Cl.O=C(O)CN1C(=O)[C@@H](N[C@@H](CCc2ccccc2)C(=O)O)CCc2ccccc21.

What is the InChIKey of (2S)-2-[[(3S)-1-(carboxymethyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-4-phenylbutanoic acid;hydrochloride?

The InChIKey is YTPHNZMVACGXHO-APTPAJQOSA-N. The full InChI is InChI=1S/C22H24N2O5.ClH/c25-20(26)14-24-19-9-5-4-8-16(19)11-13-17(21(24)27)23-18(22(28)29)12-10-15-6-2-1-3-7-15;/h1-9,17-18,23H,10-14H2,(H,25,26)(H,28,29);1H/t17-,18-;/m0./s1.

What are the key properties of (2S)-2-[[(3S)-1-(carboxymethyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-4-phenylbutanoic acid;hydrochloride?

(2S)-2-[[(3S)-1-(carboxymethyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-4-phenylbutanoic acid;hydrochloride has a molecular weight of 432.90 g/mol, XLogP of 2.52, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(3S)-1-(carboxymethyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-4-phenylbutanoic acid;hydrochloride is sourced from PubChem (CID 13243516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).