trans-(1S,2R)-2-[[[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]-1,3-thiazole-4-carbonyl]amino]methyl]cyclopropane-1-carboxylic acid

C26H25N3O5S — CID 178195997

About trans-(1S,2R)-2-[[[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]-1,3-thiazole-4-carbonyl]amino]methyl]cyclopropane-1-carboxylic acid

trans-(1S,2R)-2-[[[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]-1,3-thiazole-4-carbonyl]amino]methyl]cyclopropane-1-carboxylic acid (PubChem CID 178195997) has the molecular formula C26H25N3O5S and a molecular weight of 491.57 g/mol. Its IUPAC name is trans-(1S,2R)-2-[[[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]-1,3-thiazole-4-carbonyl]amino]methyl]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: trans-(1S,2R)-2-[[[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]-1,3-thiazole-4-carbonyl]amino]methyl]cyclopropane-1-carboxylic acid
• PubChem CID: 178195997
• Molecular Formula: C26H25N3O5S
• Molecular Weight: 491.57 g/mol
• Exact Mass: 491.15
• IUPAC Name: trans-(1S,2R)-2-[[[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]-1,3-thiazole-4-carbonyl]amino]methyl]cyclopropane-1-carboxylic acid
• SMILES: O=C(NCCc1nc(C(=O)NC[C@@H]2C[C@@H]2C(=O)O)cs1)OCC1c2ccccc2-c2ccccc21
• InChI: InChI=1S/C26H25N3O5S/c30-24(28-12-15-11-20(15)25(31)32)22-14-35-23(29-22)9-10-27-26(33)34-13-21-18-7-3-1-5-16(18)17-6-2-4-8-19(17)21/h1-8,14-15,20-21H,9-13H2,(H,27,33)(H,28,30)(H,31,32)/t15-,20-/m0/s1
• InChIKey: TVVGCGXQNVOWOF-YWZLYKJASA-N
• XLogP: 3.67
• TPSA: 117.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.57
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2R)-2-[[[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]-1,3-thiazole-4-carbonyl]amino]methyl]cyclopropane-1-carboxylic acid?

The IUPAC name of trans-(1S,2R)-2-[[[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]-1,3-thiazole-4-carbonyl]amino]methyl]cyclopropane-1-carboxylic acid (CID 178195997) is trans-(1S,2R)-2-[[[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]-1,3-thiazole-4-carbonyl]amino]methyl]cyclopropane-1-carboxylic acid.

What is the SMILES notation for trans-(1S,2R)-2-[[[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]-1,3-thiazole-4-carbonyl]amino]methyl]cyclopropane-1-carboxylic acid?

The canonical SMILES for trans-(1S,2R)-2-[[[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]-1,3-thiazole-4-carbonyl]amino]methyl]cyclopropane-1-carboxylic acid is O=C(NCCc1nc(C(=O)NC[C@@H]2C[C@@H]2C(=O)O)cs1)OCC1c2ccccc2-c2ccccc21.

What is the InChIKey of trans-(1S,2R)-2-[[[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]-1,3-thiazole-4-carbonyl]amino]methyl]cyclopropane-1-carboxylic acid?

The InChIKey is TVVGCGXQNVOWOF-YWZLYKJASA-N. The full InChI is InChI=1S/C26H25N3O5S/c30-24(28-12-15-11-20(15)25(31)32)22-14-35-23(29-22)9-10-27-26(33)34-13-21-18-7-3-1-5-16(18)17-6-2-4-8-19(17)21/h1-8,14-15,20-21H,9-13H2,(H,27,33)(H,28,30)(H,31,32)/t15-,20-/m0/s1.

What are the key properties of trans-(1S,2R)-2-[[[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]-1,3-thiazole-4-carbonyl]amino]methyl]cyclopropane-1-carboxylic acid?

trans-(1S,2R)-2-[[[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]-1,3-thiazole-4-carbonyl]amino]methyl]cyclopropane-1-carboxylic acid has a molecular weight of 491.57 g/mol, XLogP of 3.67, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1S,2R)-2-[[[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]-1,3-thiazole-4-carbonyl]amino]methyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 178195997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).