(2S)-2-[(1S)-2-[4-[1-(dimethylamino)propan-2-ylamino]phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid

C19H30N6O2 — CID 118506248

About (2S)-2-[(1S)-2-[4-[1-(dimethylamino)propan-2-ylamino]phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid

(2S)-2-[(1S)-2-[4-[1-(dimethylamino)propan-2-ylamino]phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid (PubChem CID 118506248) has the molecular formula C19H30N6O2 and a molecular weight of 374.49 g/mol. Its IUPAC name is (2S)-2-[(1S)-2-[4-[1-(dimethylamino)propan-2-ylamino]phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[(1S)-2-[4-[1-(dimethylamino)propan-2-ylamino]phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
• PubChem CID: 118506248
• Molecular Formula: C19H30N6O2
• Molecular Weight: 374.49 g/mol
• Exact Mass: 374.24
• IUPAC Name: (2S)-2-[(1S)-2-[4-[1-(dimethylamino)propan-2-ylamino]phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
• SMILES: CCCC(C(=O)O)[C@H](Cc1ccc(NC(C)CN(C)C)cc1)c1nn[nH]n1
• InChI: InChI=1S/C19H30N6O2/c1-5-6-16(19(26)27)17(18-21-23-24-22-18)11-14-7-9-15(10-8-14)20-13(2)12-25(3)4/h7-10,13,16-17,20H,5-6,11-12H2,1-4H3,(H,26,27)(H,21,22,23,24)/t13?,16?,17-/m0/s1
• InChIKey: BJYQYKFZJSQIEX-IMRCBTMISA-N
• XLogP: 2.39
• TPSA: 107.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	374.49
LogP ≤ 5	2.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1S)-2-[4-[1-(dimethylamino)propan-2-ylamino]phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid?

The IUPAC name of (2S)-2-[(1S)-2-[4-[1-(dimethylamino)propan-2-ylamino]phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid (CID 118506248) is (2S)-2-[(1S)-2-[4-[1-(dimethylamino)propan-2-ylamino]phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid.

What is the SMILES notation for (2S)-2-[(1S)-2-[4-[1-(dimethylamino)propan-2-ylamino]phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid?

The canonical SMILES for (2S)-2-[(1S)-2-[4-[1-(dimethylamino)propan-2-ylamino]phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid is CCCC(C(=O)O)[C@H](Cc1ccc(NC(C)CN(C)C)cc1)c1nn[nH]n1.

What is the InChIKey of (2S)-2-[(1S)-2-[4-[1-(dimethylamino)propan-2-ylamino]phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid?

The InChIKey is BJYQYKFZJSQIEX-IMRCBTMISA-N. The full InChI is InChI=1S/C19H30N6O2/c1-5-6-16(19(26)27)17(18-21-23-24-22-18)11-14-7-9-15(10-8-14)20-13(2)12-25(3)4/h7-10,13,16-17,20H,5-6,11-12H2,1-4H3,(H,26,27)(H,21,22,23,24)/t13?,16?,17-/m0/s1.

What are the key properties of (2S)-2-[(1S)-2-[4-[1-(dimethylamino)propan-2-ylamino]phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid?

(2S)-2-[(1S)-2-[4-[1-(dimethylamino)propan-2-ylamino]phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid has a molecular weight of 374.49 g/mol, XLogP of 2.39, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(1S)-2-[4-[1-(dimethylamino)propan-2-ylamino]phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid is sourced from PubChem (CID 118506248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).