5-amino-2-[[(3S)-5-(carboxymethyl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]pentanoic acid

C16H21N3O6 — CID 54091582

About 5-amino-2-[[(3S)-5-(carboxymethyl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]pentanoic acid

5-amino-2-[[(3S)-5-(carboxymethyl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]pentanoic acid (PubChem CID 54091582) has the molecular formula C16H21N3O6 and a molecular weight of 351.36 g/mol. Its IUPAC name is 5-amino-2-[[(3S)-5-(carboxymethyl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]pentanoic acid.

Molecular Properties

• Compound Name: 5-amino-2-[[(3S)-5-(carboxymethyl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]pentanoic acid
• PubChem CID: 54091582
• Molecular Formula: C16H21N3O6
• Molecular Weight: 351.36 g/mol
• Exact Mass: 351.14
• IUPAC Name: 5-amino-2-[[(3S)-5-(carboxymethyl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]pentanoic acid
• SMILES: NCCCC(N[C@H]1COc2ccccc2N(CC(=O)O)C1=O)C(=O)O
• InChI: InChI=1S/C16H21N3O6/c17-7-3-4-10(16(23)24)18-11-9-25-13-6-2-1-5-12(13)19(15(11)22)8-14(20)21/h1-2,5-6,10-11,18H,3-4,7-9,17H2,(H,20,21)(H,23,24)/t10?,11-/m0/s1
• InChIKey: MUFTUVGZEXLWDW-DTIOYNMSSA-N
• XLogP: -0.35
• TPSA: 142.19 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	351.36
LogP ≤ 5	-0.35
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[[(3S)-5-(carboxymethyl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]pentanoic acid?

The IUPAC name of 5-amino-2-[[(3S)-5-(carboxymethyl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]pentanoic acid (CID 54091582) is 5-amino-2-[[(3S)-5-(carboxymethyl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]pentanoic acid.

What is the SMILES notation for 5-amino-2-[[(3S)-5-(carboxymethyl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]pentanoic acid?

The canonical SMILES for 5-amino-2-[[(3S)-5-(carboxymethyl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]pentanoic acid is NCCCC(N[C@H]1COc2ccccc2N(CC(=O)O)C1=O)C(=O)O.

What is the InChIKey of 5-amino-2-[[(3S)-5-(carboxymethyl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]pentanoic acid?

The InChIKey is MUFTUVGZEXLWDW-DTIOYNMSSA-N. The full InChI is InChI=1S/C16H21N3O6/c17-7-3-4-10(16(23)24)18-11-9-25-13-6-2-1-5-12(13)19(15(11)22)8-14(20)21/h1-2,5-6,10-11,18H,3-4,7-9,17H2,(H,20,21)(H,23,24)/t10?,11-/m0/s1.

What are the key properties of 5-amino-2-[[(3S)-5-(carboxymethyl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]pentanoic acid?

5-amino-2-[[(3S)-5-(carboxymethyl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]pentanoic acid has a molecular weight of 351.36 g/mol, XLogP of -0.35, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-2-[[(3S)-5-(carboxymethyl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]pentanoic acid is sourced from PubChem (CID 54091582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).