(2S)-3-[5-chloro-2-(1,3-thiazol-2-yl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid

C27H21ClN2O4S — CID 171746590

About (2S)-3-[5-chloro-2-(1,3-thiazol-2-yl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid

(2S)-3-[5-chloro-2-(1,3-thiazol-2-yl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid (PubChem CID 171746590) has the molecular formula C27H21ClN2O4S and a molecular weight of 505.00 g/mol. Its IUPAC name is (2S)-3-[5-chloro-2-(1,3-thiazol-2-yl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid.

Molecular Properties

• Compound Name: (2S)-3-[5-chloro-2-(1,3-thiazol-2-yl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
• PubChem CID: 171746590
• Molecular Formula: C27H21ClN2O4S
• Molecular Weight: 505.00 g/mol
• Exact Mass: 504.09
• IUPAC Name: (2S)-3-[5-chloro-2-(1,3-thiazol-2-yl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
• SMILES: O=C(N[C@@H](Cc1cc(Cl)ccc1-c1nccs1)C(=O)O)OCC1c2ccccc2-c2ccccc21
• InChI: InChI=1S/C27H21ClN2O4S/c28-17-9-10-18(25-29-11-12-35-25)16(13-17)14-24(26(31)32)30-27(33)34-15-23-21-7-3-1-5-19(21)20-6-2-4-8-22(20)23/h1-13,23-24H,14-15H2,(H,30,33)(H,31,32)/t24-/m0/s1
• InChIKey: CTGHCLYERFEDMI-DEOSSOPVSA-N
• XLogP: 6.00
• TPSA: 88.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.00
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[5-chloro-2-(1,3-thiazol-2-yl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?

The IUPAC name of (2S)-3-[5-chloro-2-(1,3-thiazol-2-yl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid (CID 171746590) is (2S)-3-[5-chloro-2-(1,3-thiazol-2-yl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid.

What is the SMILES notation for (2S)-3-[5-chloro-2-(1,3-thiazol-2-yl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?

The canonical SMILES for (2S)-3-[5-chloro-2-(1,3-thiazol-2-yl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid is O=C(N[C@@H](Cc1cc(Cl)ccc1-c1nccs1)C(=O)O)OCC1c2ccccc2-c2ccccc21.

What is the InChIKey of (2S)-3-[5-chloro-2-(1,3-thiazol-2-yl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?

The InChIKey is CTGHCLYERFEDMI-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H21ClN2O4S/c28-17-9-10-18(25-29-11-12-35-25)16(13-17)14-24(26(31)32)30-27(33)34-15-23-21-7-3-1-5-19(21)20-6-2-4-8-22(20)23/h1-13,23-24H,14-15H2,(H,30,33)(H,31,32)/t24-/m0/s1.

What are the key properties of (2S)-3-[5-chloro-2-(1,3-thiazol-2-yl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?

(2S)-3-[5-chloro-2-(1,3-thiazol-2-yl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid has a molecular weight of 505.00 g/mol, XLogP of 6.00, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[5-chloro-2-(1,3-thiazol-2-yl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid is sourced from PubChem (CID 171746590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).