(2S)-2-[[(1S)-1-carboxy-2-[3-[(5-chloro-1-benzothiophen-3-yl)methoxy]phenyl]ethyl]amino]-4-methylpentanoic acid

C24H26ClNO5S — CID 58632838

About (2S)-2-[[(1S)-1-carboxy-2-[3-[(5-chloro-1-benzothiophen-3-yl)methoxy]phenyl]ethyl]amino]-4-methylpentanoic acid

(2S)-2-[[(1S)-1-carboxy-2-[3-[(5-chloro-1-benzothiophen-3-yl)methoxy]phenyl]ethyl]amino]-4-methylpentanoic acid (PubChem CID 58632838) has the molecular formula C24H26ClNO5S and a molecular weight of 475.99 g/mol. Its IUPAC name is (2S)-2-[[(1S)-1-carboxy-2-[3-[(5-chloro-1-benzothiophen-3-yl)methoxy]phenyl]ethyl]amino]-4-methylpentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(1S)-1-carboxy-2-[3-[(5-chloro-1-benzothiophen-3-yl)methoxy]phenyl]ethyl]amino]-4-methylpentanoic acid
• PubChem CID: 58632838
• Molecular Formula: C24H26ClNO5S
• Molecular Weight: 475.99 g/mol
• Exact Mass: 475.12
• IUPAC Name: (2S)-2-[[(1S)-1-carboxy-2-[3-[(5-chloro-1-benzothiophen-3-yl)methoxy]phenyl]ethyl]amino]-4-methylpentanoic acid
• SMILES: CC(C)C[C@H](N[C@@H](Cc1cccc(OCc2csc3ccc(Cl)cc23)c1)C(=O)O)C(=O)O
• InChI: InChI=1S/C24H26ClNO5S/c1-14(2)8-20(23(27)28)26-21(24(29)30)10-15-4-3-5-18(9-15)31-12-16-13-32-22-7-6-17(25)11-19(16)22/h3-7,9,11,13-14,20-21,26H,8,10,12H2,1-2H3,(H,27,28)(H,29,30)/t20-,21-/m0/s1
• InChIKey: SEGYQQKZXZYFNT-SFTDATJTSA-N
• XLogP: 5.22
• TPSA: 95.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.99
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1S)-1-carboxy-2-[3-[(5-chloro-1-benzothiophen-3-yl)methoxy]phenyl]ethyl]amino]-4-methylpentanoic acid?

The IUPAC name of (2S)-2-[[(1S)-1-carboxy-2-[3-[(5-chloro-1-benzothiophen-3-yl)methoxy]phenyl]ethyl]amino]-4-methylpentanoic acid (CID 58632838) is (2S)-2-[[(1S)-1-carboxy-2-[3-[(5-chloro-1-benzothiophen-3-yl)methoxy]phenyl]ethyl]amino]-4-methylpentanoic acid.

What is the SMILES notation for (2S)-2-[[(1S)-1-carboxy-2-[3-[(5-chloro-1-benzothiophen-3-yl)methoxy]phenyl]ethyl]amino]-4-methylpentanoic acid?

The canonical SMILES for (2S)-2-[[(1S)-1-carboxy-2-[3-[(5-chloro-1-benzothiophen-3-yl)methoxy]phenyl]ethyl]amino]-4-methylpentanoic acid is CC(C)C[C@H](N[C@@H](Cc1cccc(OCc2csc3ccc(Cl)cc23)c1)C(=O)O)C(=O)O.

What is the InChIKey of (2S)-2-[[(1S)-1-carboxy-2-[3-[(5-chloro-1-benzothiophen-3-yl)methoxy]phenyl]ethyl]amino]-4-methylpentanoic acid?

The InChIKey is SEGYQQKZXZYFNT-SFTDATJTSA-N. The full InChI is InChI=1S/C24H26ClNO5S/c1-14(2)8-20(23(27)28)26-21(24(29)30)10-15-4-3-5-18(9-15)31-12-16-13-32-22-7-6-17(25)11-19(16)22/h3-7,9,11,13-14,20-21,26H,8,10,12H2,1-2H3,(H,27,28)(H,29,30)/t20-,21-/m0/s1.

What are the key properties of (2S)-2-[[(1S)-1-carboxy-2-[3-[(5-chloro-1-benzothiophen-3-yl)methoxy]phenyl]ethyl]amino]-4-methylpentanoic acid?

(2S)-2-[[(1S)-1-carboxy-2-[3-[(5-chloro-1-benzothiophen-3-yl)methoxy]phenyl]ethyl]amino]-4-methylpentanoic acid has a molecular weight of 475.99 g/mol, XLogP of 5.22, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(1S)-1-carboxy-2-[3-[(5-chloro-1-benzothiophen-3-yl)methoxy]phenyl]ethyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 58632838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).