(2R)-4-[[(2S)-5-amino-1-methoxycarbonyl-2-methyl-3,4-dihydro-2H-quinolin-6-yl]amino]-4-oxo-2-phenylbutanoic acid

C22H25N3O5 — CID 164514087

About (2R)-4-[[(2S)-5-amino-1-methoxycarbonyl-2-methyl-3,4-dihydro-2H-quinolin-6-yl]amino]-4-oxo-2-phenylbutanoic acid

(2R)-4-[[(2S)-5-amino-1-methoxycarbonyl-2-methyl-3,4-dihydro-2H-quinolin-6-yl]amino]-4-oxo-2-phenylbutanoic acid (PubChem CID 164514087) has the molecular formula C22H25N3O5 and a molecular weight of 411.46 g/mol. Its IUPAC name is (2R)-4-[[(2S)-5-amino-1-methoxycarbonyl-2-methyl-3,4-dihydro-2H-quinolin-6-yl]amino]-4-oxo-2-phenylbutanoic acid.

Molecular Properties

• Compound Name: (2R)-4-[[(2S)-5-amino-1-methoxycarbonyl-2-methyl-3,4-dihydro-2H-quinolin-6-yl]amino]-4-oxo-2-phenylbutanoic acid
• PubChem CID: 164514087
• Molecular Formula: C22H25N3O5
• Molecular Weight: 411.46 g/mol
• Exact Mass: 411.18
• IUPAC Name: (2R)-4-[[(2S)-5-amino-1-methoxycarbonyl-2-methyl-3,4-dihydro-2H-quinolin-6-yl]amino]-4-oxo-2-phenylbutanoic acid
• SMILES: COC(=O)N1c2ccc(NC(=O)C[C@@H](C(=O)O)c3ccccc3)c(N)c2CC[C@@H]1C
• InChI: InChI=1S/C22H25N3O5/c1-13-8-9-15-18(25(13)22(29)30-2)11-10-17(20(15)23)24-19(26)12-16(21(27)28)14-6-4-3-5-7-14/h3-7,10-11,13,16H,8-9,12,23H2,1-2H3,(H,24,26)(H,27,28)/t13-,16+/m0/s1
• InChIKey: ONVJDOCSHPIPST-XJKSGUPXSA-N
• XLogP: 3.37
• TPSA: 121.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	411.46
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-4-[[(2S)-5-amino-1-methoxycarbonyl-2-methyl-3,4-dihydro-2H-quinolin-6-yl]amino]-4-oxo-2-phenylbutanoic acid?

The IUPAC name of (2R)-4-[[(2S)-5-amino-1-methoxycarbonyl-2-methyl-3,4-dihydro-2H-quinolin-6-yl]amino]-4-oxo-2-phenylbutanoic acid (CID 164514087) is (2R)-4-[[(2S)-5-amino-1-methoxycarbonyl-2-methyl-3,4-dihydro-2H-quinolin-6-yl]amino]-4-oxo-2-phenylbutanoic acid.

What is the SMILES notation for (2R)-4-[[(2S)-5-amino-1-methoxycarbonyl-2-methyl-3,4-dihydro-2H-quinolin-6-yl]amino]-4-oxo-2-phenylbutanoic acid?

The canonical SMILES for (2R)-4-[[(2S)-5-amino-1-methoxycarbonyl-2-methyl-3,4-dihydro-2H-quinolin-6-yl]amino]-4-oxo-2-phenylbutanoic acid is COC(=O)N1c2ccc(NC(=O)C[C@@H](C(=O)O)c3ccccc3)c(N)c2CC[C@@H]1C.

What is the InChIKey of (2R)-4-[[(2S)-5-amino-1-methoxycarbonyl-2-methyl-3,4-dihydro-2H-quinolin-6-yl]amino]-4-oxo-2-phenylbutanoic acid?

The InChIKey is ONVJDOCSHPIPST-XJKSGUPXSA-N. The full InChI is InChI=1S/C22H25N3O5/c1-13-8-9-15-18(25(13)22(29)30-2)11-10-17(20(15)23)24-19(26)12-16(21(27)28)14-6-4-3-5-7-14/h3-7,10-11,13,16H,8-9,12,23H2,1-2H3,(H,24,26)(H,27,28)/t13-,16+/m0/s1.

What are the key properties of (2R)-4-[[(2S)-5-amino-1-methoxycarbonyl-2-methyl-3,4-dihydro-2H-quinolin-6-yl]amino]-4-oxo-2-phenylbutanoic acid?

(2R)-4-[[(2S)-5-amino-1-methoxycarbonyl-2-methyl-3,4-dihydro-2H-quinolin-6-yl]amino]-4-oxo-2-phenylbutanoic acid has a molecular weight of 411.46 g/mol, XLogP of 3.37, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-4-[[(2S)-5-amino-1-methoxycarbonyl-2-methyl-3,4-dihydro-2H-quinolin-6-yl]amino]-4-oxo-2-phenylbutanoic acid is sourced from PubChem (CID 164514087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).