acetic acid;ethyl (2S)-3-methyl-2-[pentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoate

C28H37N5O5 — CID 175004099

About acetic acid;ethyl (2S)-3-methyl-2-[pentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoate

acetic acid;ethyl (2S)-3-methyl-2-[pentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoate (PubChem CID 175004099) has the molecular formula C28H37N5O5 and a molecular weight of 523.63 g/mol. Its IUPAC name is acetic acid;ethyl (2S)-3-methyl-2-[pentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoate.

Molecular Properties

• Compound Name: acetic acid;ethyl (2S)-3-methyl-2-[pentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoate
• PubChem CID: 175004099
• Molecular Formula: C28H37N5O5
• Molecular Weight: 523.63 g/mol
• Exact Mass: 523.28
• IUPAC Name: acetic acid;ethyl (2S)-3-methyl-2-[pentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoate
• SMILES: CC(=O)O.CCCCC(=O)N(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)[C@H](C(=O)OCC)C(C)C
• InChI: InChI=1S/C26H33N5O3.C2H4O2/c1-5-7-12-23(32)31(24(18(3)4)26(33)34-6-2)17-19-13-15-20(16-14-19)21-10-8-9-11-22(21)25-27-29-30-28-25;1-2(3)4/h8-11,13-16,18,24H,5-7,12,17H2,1-4H3,(H,27,28,29,30);1H3,(H,3,4)/t24-;/m0./s1
• InChIKey: BZGJCHKECBKXTM-JIDHJSLPSA-N
• XLogP: 4.73
• TPSA: 138.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.63
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of acetic acid;ethyl (2S)-3-methyl-2-[pentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoate?

The IUPAC name of acetic acid;ethyl (2S)-3-methyl-2-[pentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoate (CID 175004099) is acetic acid;ethyl (2S)-3-methyl-2-[pentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoate.

What is the SMILES notation for acetic acid;ethyl (2S)-3-methyl-2-[pentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoate?

The canonical SMILES for acetic acid;ethyl (2S)-3-methyl-2-[pentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoate is CC(=O)O.CCCCC(=O)N(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)[C@H](C(=O)OCC)C(C)C.

What is the InChIKey of acetic acid;ethyl (2S)-3-methyl-2-[pentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoate?

The InChIKey is BZGJCHKECBKXTM-JIDHJSLPSA-N. The full InChI is InChI=1S/C26H33N5O3.C2H4O2/c1-5-7-12-23(32)31(24(18(3)4)26(33)34-6-2)17-19-13-15-20(16-14-19)21-10-8-9-11-22(21)25-27-29-30-28-25;1-2(3)4/h8-11,13-16,18,24H,5-7,12,17H2,1-4H3,(H,27,28,29,30);1H3,(H,3,4)/t24-;/m0./s1.

What are the key properties of acetic acid;ethyl (2S)-3-methyl-2-[pentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoate?

acetic acid;ethyl (2S)-3-methyl-2-[pentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoate has a molecular weight of 523.63 g/mol, XLogP of 4.73, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;ethyl (2S)-3-methyl-2-[pentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoate is sourced from PubChem (CID 175004099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).