(3S)-2-[(2S)-2-[[(1S)-1-carboxy-2-phenylethyl]amino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

C22H24N2O5 — CID 13322094

About (3S)-2-[(2S)-2-[[(1S)-1-carboxy-2-phenylethyl]amino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

(3S)-2-[(2S)-2-[[(1S)-1-carboxy-2-phenylethyl]amino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 13322094) has the molecular formula C22H24N2O5 and a molecular weight of 396.44 g/mol. Its IUPAC name is (3S)-2-[(2S)-2-[[(1S)-1-carboxy-2-phenylethyl]amino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: (3S)-2-[(2S)-2-[[(1S)-1-carboxy-2-phenylethyl]amino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
• PubChem CID: 13322094
• Molecular Formula: C22H24N2O5
• Molecular Weight: 396.44 g/mol
• Exact Mass: 396.17
• IUPAC Name: (3S)-2-[(2S)-2-[[(1S)-1-carboxy-2-phenylethyl]amino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
• SMILES: C[C@H](N[C@@H](Cc1ccccc1)C(=O)O)C(=O)N1Cc2ccccc2C[C@H]1C(=O)O
• InChI: InChI=1S/C22H24N2O5/c1-14(23-18(21(26)27)11-15-7-3-2-4-8-15)20(25)24-13-17-10-6-5-9-16(17)12-19(24)22(28)29/h2-10,14,18-19,23H,11-13H2,1H3,(H,26,27)(H,28,29)/t14-,18-,19-/m0/s1
• InChIKey: RPAHPLBKVSNMRP-JVPBZIDWSA-N
• XLogP: 1.70
• TPSA: 106.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	396.44
LogP ≤ 5	1.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (3S)-2-[(2S)-2-[[(1S)-1-carboxy-2-phenylethyl]amino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?

The IUPAC name of (3S)-2-[(2S)-2-[[(1S)-1-carboxy-2-phenylethyl]amino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 13322094) is (3S)-2-[(2S)-2-[[(1S)-1-carboxy-2-phenylethyl]amino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

What is the SMILES notation for (3S)-2-[(2S)-2-[[(1S)-1-carboxy-2-phenylethyl]amino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?

The canonical SMILES for (3S)-2-[(2S)-2-[[(1S)-1-carboxy-2-phenylethyl]amino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is C[C@H](N[C@@H](Cc1ccccc1)C(=O)O)C(=O)N1Cc2ccccc2C[C@H]1C(=O)O.

What is the InChIKey of (3S)-2-[(2S)-2-[[(1S)-1-carboxy-2-phenylethyl]amino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?

The InChIKey is RPAHPLBKVSNMRP-JVPBZIDWSA-N. The full InChI is InChI=1S/C22H24N2O5/c1-14(23-18(21(26)27)11-15-7-3-2-4-8-15)20(25)24-13-17-10-6-5-9-16(17)12-19(24)22(28)29/h2-10,14,18-19,23H,11-13H2,1H3,(H,26,27)(H,28,29)/t14-,18-,19-/m0/s1.

What are the key properties of (3S)-2-[(2S)-2-[[(1S)-1-carboxy-2-phenylethyl]amino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?

(3S)-2-[(2S)-2-[[(1S)-1-carboxy-2-phenylethyl]amino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 396.44 g/mol, XLogP of 1.70, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-2-[(2S)-2-[[(1S)-1-carboxy-2-phenylethyl]amino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 13322094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).