(2S)-N-[(2R)-butan-2-yl]-2-[3-(3,4-diethoxyphenyl)propanoyl-[(3-methylphenyl)methyl]amino]propanamide

C28H40N2O4 — CID 100539101

About (2S)-N-[(2R)-butan-2-yl]-2-[3-(3,4-diethoxyphenyl)propanoyl-[(3-methylphenyl)methyl]amino]propanamide

(2S)-N-[(2R)-butan-2-yl]-2-[3-(3,4-diethoxyphenyl)propanoyl-[(3-methylphenyl)methyl]amino]propanamide (PubChem CID 100539101) has the molecular formula C28H40N2O4 and a molecular weight of 468.64 g/mol. Its IUPAC name is (2S)-N-[(2R)-butan-2-yl]-2-[3-(3,4-diethoxyphenyl)propanoyl-[(3-methylphenyl)methyl]amino]propanamide.

Molecular Properties

• Compound Name: (2S)-N-[(2R)-butan-2-yl]-2-[3-(3,4-diethoxyphenyl)propanoyl-[(3-methylphenyl)methyl]amino]propanamide
• PubChem CID: 100539101
• Molecular Formula: C28H40N2O4
• Molecular Weight: 468.64 g/mol
• Exact Mass: 468.30
• IUPAC Name: (2S)-N-[(2R)-butan-2-yl]-2-[3-(3,4-diethoxyphenyl)propanoyl-[(3-methylphenyl)methyl]amino]propanamide
• SMILES: CCOc1ccc(CCC(=O)N(Cc2cccc(C)c2)[C@@H](C)C(=O)N[C@H](C)CC)cc1OCC
• InChI: InChI=1S/C28H40N2O4/c1-7-21(5)29-28(32)22(6)30(19-24-12-10-11-20(4)17-24)27(31)16-14-23-13-15-25(33-8-2)26(18-23)34-9-3/h10-13,15,17-18,21-22H,7-9,14,16,19H2,1-6H3,(H,29,32)/t21-,22+/m1/s1
• InChIKey: PVKCZARXATZLLV-YADHBBJMSA-N
• XLogP: 5.06
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.64
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2R)-butan-2-yl]-2-[3-(3,4-diethoxyphenyl)propanoyl-[(3-methylphenyl)methyl]amino]propanamide?

The IUPAC name of (2S)-N-[(2R)-butan-2-yl]-2-[3-(3,4-diethoxyphenyl)propanoyl-[(3-methylphenyl)methyl]amino]propanamide (CID 100539101) is (2S)-N-[(2R)-butan-2-yl]-2-[3-(3,4-diethoxyphenyl)propanoyl-[(3-methylphenyl)methyl]amino]propanamide.

What is the SMILES notation for (2S)-N-[(2R)-butan-2-yl]-2-[3-(3,4-diethoxyphenyl)propanoyl-[(3-methylphenyl)methyl]amino]propanamide?

The canonical SMILES for (2S)-N-[(2R)-butan-2-yl]-2-[3-(3,4-diethoxyphenyl)propanoyl-[(3-methylphenyl)methyl]amino]propanamide is CCOc1ccc(CCC(=O)N(Cc2cccc(C)c2)[C@@H](C)C(=O)N[C@H](C)CC)cc1OCC.

What is the InChIKey of (2S)-N-[(2R)-butan-2-yl]-2-[3-(3,4-diethoxyphenyl)propanoyl-[(3-methylphenyl)methyl]amino]propanamide?

The InChIKey is PVKCZARXATZLLV-YADHBBJMSA-N. The full InChI is InChI=1S/C28H40N2O4/c1-7-21(5)29-28(32)22(6)30(19-24-12-10-11-20(4)17-24)27(31)16-14-23-13-15-25(33-8-2)26(18-23)34-9-3/h10-13,15,17-18,21-22H,7-9,14,16,19H2,1-6H3,(H,29,32)/t21-,22+/m1/s1.

What are the key properties of (2S)-N-[(2R)-butan-2-yl]-2-[3-(3,4-diethoxyphenyl)propanoyl-[(3-methylphenyl)methyl]amino]propanamide?

(2S)-N-[(2R)-butan-2-yl]-2-[3-(3,4-diethoxyphenyl)propanoyl-[(3-methylphenyl)methyl]amino]propanamide has a molecular weight of 468.64 g/mol, XLogP of 5.06, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2R)-butan-2-yl]-2-[3-(3,4-diethoxyphenyl)propanoyl-[(3-methylphenyl)methyl]amino]propanamide is sourced from PubChem (CID 100539101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).