(2S)-4-methyl-2-[[2-[(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]acetyl]amino]pentanoic acid

C18H26N2O4S — CID 120694776

About (2S)-4-methyl-2-[[2-[(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]acetyl]amino]pentanoic acid

(2S)-4-methyl-2-[[2-[(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]acetyl]amino]pentanoic acid (PubChem CID 120694776) has the molecular formula C18H26N2O4S and a molecular weight of 366.48 g/mol. Its IUPAC name is (2S)-4-methyl-2-[[2-[(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]acetyl]amino]pentanoic acid.

Molecular Properties

• Compound Name: (2S)-4-methyl-2-[[2-[(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]acetyl]amino]pentanoic acid
• PubChem CID: 120694776
• Molecular Formula: C18H26N2O4S
• Molecular Weight: 366.48 g/mol
• Exact Mass: 366.16
• IUPAC Name: (2S)-4-methyl-2-[[2-[(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]acetyl]amino]pentanoic acid
• SMILES: CC(C)C[C@H](NC(=O)CNC(=O)c1csc2c1CCC(C)C2)C(=O)O
• InChI: InChI=1S/C18H26N2O4S/c1-10(2)6-14(18(23)24)20-16(21)8-19-17(22)13-9-25-15-7-11(3)4-5-12(13)15/h9-11,14H,4-8H2,1-3H3,(H,19,22)(H,20,21)(H,23,24)/t11?,14-/m0/s1
• InChIKey: KISXIXMOPIZWEA-IAXJKZSUSA-N
• XLogP: 2.22
• TPSA: 95.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	366.48
LogP ≤ 5	2.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S)-4-methyl-2-[[2-[(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]acetyl]amino]pentanoic acid?

The IUPAC name of (2S)-4-methyl-2-[[2-[(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]acetyl]amino]pentanoic acid (CID 120694776) is (2S)-4-methyl-2-[[2-[(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]acetyl]amino]pentanoic acid.

What is the SMILES notation for (2S)-4-methyl-2-[[2-[(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]acetyl]amino]pentanoic acid?

The canonical SMILES for (2S)-4-methyl-2-[[2-[(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]acetyl]amino]pentanoic acid is CC(C)C[C@H](NC(=O)CNC(=O)c1csc2c1CCC(C)C2)C(=O)O.

What is the InChIKey of (2S)-4-methyl-2-[[2-[(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]acetyl]amino]pentanoic acid?

The InChIKey is KISXIXMOPIZWEA-IAXJKZSUSA-N. The full InChI is InChI=1S/C18H26N2O4S/c1-10(2)6-14(18(23)24)20-16(21)8-19-17(22)13-9-25-15-7-11(3)4-5-12(13)15/h9-11,14H,4-8H2,1-3H3,(H,19,22)(H,20,21)(H,23,24)/t11?,14-/m0/s1.

What are the key properties of (2S)-4-methyl-2-[[2-[(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]acetyl]amino]pentanoic acid?

(2S)-4-methyl-2-[[2-[(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]acetyl]amino]pentanoic acid has a molecular weight of 366.48 g/mol, XLogP of 2.22, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-methyl-2-[[2-[(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]acetyl]amino]pentanoic acid is sourced from PubChem (CID 120694776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).