2-[4-[[[(4R)-3-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]-1,3-thiazolidine-4-carbonyl]amino]methyl]phenyl]acetic acid

C23H26FN3O4S — CID 23647138

IUPAC2-[4-[[[(4R)-3-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]-1,3-thiazolidine-4-carbonyl]amino]methyl]phenyl]acetic acid
SMILESN[C@@H](CC(=O)N1CSC[C@H]1C(=O)NCc1ccc(CC(=O)O)cc1)Cc1ccccc1F
InChIInChI=1S/C23H26FN3O4S/c24-19-4-2-1-3-17(19)10-18(25)11-21(28)27-14-32-13-20(27)23(31)26-12-16-7-5-15(6-8-16)9-22(29)30/h1-8,18,20H,9-14,25H2,(H,26,31)(H,29,30)/t18-,20+/m1/s1
InChIKeyMRWXMYCVFBXAGU-QUCCMNQESA-N
MW459.54 g/mol
LogP1.93
Rot. Bonds9

About 2-[4-[[[(4R)-3-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]-1,3-thiazolidine-4-carbonyl]amino]methyl]phenyl]acetic acid

2-[4-[[[(4R)-3-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]-1,3-thiazolidine-4-carbonyl]amino]methyl]phenyl]acetic acid (PubChem CID 23647138) has the molecular formula C23H26FN3O4S and a molecular weight of 459.54 g/mol. Its IUPAC name is 2-[4-[[[(4R)-3-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]-1,3-thiazolidine-4-carbonyl]amino]methyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[[[(4R)-3-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]-1,3-thiazolidine-4-carbonyl]amino]methyl]phenyl]acetic acid
PubChem CID23647138
Molecular FormulaC23H26FN3O4S
Molecular Weight459.54 g/mol
Exact Mass459.16
IUPAC Name2-[4-[[[(4R)-3-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]-1,3-thiazolidine-4-carbonyl]amino]methyl]phenyl]acetic acid
SMILESN[C@@H](CC(=O)N1CSC[C@H]1C(=O)NCc1ccc(CC(=O)O)cc1)Cc1ccccc1F
InChIInChI=1S/C23H26FN3O4S/c24-19-4-2-1-3-17(19)10-18(25)11-21(28)27-14-32-13-20(27)23(31)26-12-16-7-5-15(6-8-16)9-22(29)30/h1-8,18,20H,9-14,25H2,(H,26,31)(H,29,30)/t18-,20+/m1/s1
InChIKeyMRWXMYCVFBXAGU-QUCCMNQESA-N
XLogP1.93
TPSA112.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.54
LogP ≤ 51.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[[(4R)-3-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]-1,3-thiazolidine-4-carbonyl]amino]methyl]phenyl]acetic acid?
The IUPAC name of 2-[4-[[[(4R)-3-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]-1,3-thiazolidine-4-carbonyl]amino]methyl]phenyl]acetic acid (CID 23647138) is 2-[4-[[[(4R)-3-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]-1,3-thiazolidine-4-carbonyl]amino]methyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[[[(4R)-3-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]-1,3-thiazolidine-4-carbonyl]amino]methyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[[[(4R)-3-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]-1,3-thiazolidine-4-carbonyl]amino]methyl]phenyl]acetic acid is N[C@@H](CC(=O)N1CSC[C@H]1C(=O)NCc1ccc(CC(=O)O)cc1)Cc1ccccc1F.
What is the InChIKey of 2-[4-[[[(4R)-3-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]-1,3-thiazolidine-4-carbonyl]amino]methyl]phenyl]acetic acid?
The InChIKey is MRWXMYCVFBXAGU-QUCCMNQESA-N. The full InChI is InChI=1S/C23H26FN3O4S/c24-19-4-2-1-3-17(19)10-18(25)11-21(28)27-14-32-13-20(27)23(31)26-12-16-7-5-15(6-8-16)9-22(29)30/h1-8,18,20H,9-14,25H2,(H,26,31)(H,29,30)/t18-,20+/m1/s1.
What are the key properties of 2-[4-[[[(4R)-3-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]-1,3-thiazolidine-4-carbonyl]amino]methyl]phenyl]acetic acid?
2-[4-[[[(4R)-3-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]-1,3-thiazolidine-4-carbonyl]amino]methyl]phenyl]acetic acid has a molecular weight of 459.54 g/mol, XLogP of 1.93, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[[(4R)-3-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]-1,3-thiazolidine-4-carbonyl]amino]methyl]phenyl]acetic acid is sourced from PubChem (CID 23647138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).