benzyl (2S)-2-[butanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-3-methylbutanoate

C30H33N5O3 — CID 125382367

About benzyl (2S)-2-[butanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-3-methylbutanoate

benzyl (2S)-2-[butanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-3-methylbutanoate (PubChem CID 125382367) has the molecular formula C30H33N5O3 and a molecular weight of 511.63 g/mol. Its IUPAC name is benzyl (2S)-2-[butanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-3-methylbutanoate.

Molecular Properties

• Compound Name: benzyl (2S)-2-[butanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-3-methylbutanoate
• PubChem CID: 125382367
• Molecular Formula: C30H33N5O3
• Molecular Weight: 511.63 g/mol
• Exact Mass: 511.26
• IUPAC Name: benzyl (2S)-2-[butanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-3-methylbutanoate
• SMILES: CCCC(=O)N(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)[C@H](C(=O)OCc1ccccc1)C(C)C
• InChI: InChI=1S/C30H33N5O3/c1-4-10-27(36)35(28(21(2)3)30(37)38-20-23-11-6-5-7-12-23)19-22-15-17-24(18-16-22)25-13-8-9-14-26(25)29-31-33-34-32-29/h5-9,11-18,21,28H,4,10,19-20H2,1-3H3,(H,31,32,33,34)/t28-/m0/s1
• InChIKey: KAZCQVXZLKDFCA-NDEPHWFRSA-N
• XLogP: 5.43
• TPSA: 101.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.63
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[butanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-3-methylbutanoate?

The IUPAC name of benzyl (2S)-2-[butanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-3-methylbutanoate (CID 125382367) is benzyl (2S)-2-[butanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-3-methylbutanoate.

What is the SMILES notation for benzyl (2S)-2-[butanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-3-methylbutanoate?

The canonical SMILES for benzyl (2S)-2-[butanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-3-methylbutanoate is CCCC(=O)N(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)[C@H](C(=O)OCc1ccccc1)C(C)C.

What is the InChIKey of benzyl (2S)-2-[butanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-3-methylbutanoate?

The InChIKey is KAZCQVXZLKDFCA-NDEPHWFRSA-N. The full InChI is InChI=1S/C30H33N5O3/c1-4-10-27(36)35(28(21(2)3)30(37)38-20-23-11-6-5-7-12-23)19-22-15-17-24(18-16-22)25-13-8-9-14-26(25)29-31-33-34-32-29/h5-9,11-18,21,28H,4,10,19-20H2,1-3H3,(H,31,32,33,34)/t28-/m0/s1.

What are the key properties of benzyl (2S)-2-[butanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-3-methylbutanoate?

benzyl (2S)-2-[butanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-3-methylbutanoate has a molecular weight of 511.63 g/mol, XLogP of 5.43, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S)-2-[butanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-3-methylbutanoate is sourced from PubChem (CID 125382367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).