(2S)-2-[[2-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]acetyl]amino]-3-phenylpropanoic acid

C20H17FN2O3S — CID 42568932

IUPAC(2S)-2-[[2-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]acetyl]amino]-3-phenylpropanoic acid
SMILESO=C(Cc1csc(-c2ccccc2F)n1)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C20H17FN2O3S/c21-16-9-5-4-8-15(16)19-22-14(12-27-19)11-18(24)23-17(20(25)26)10-13-6-2-1-3-7-13/h1-9,12,17H,10-11H2,(H,23,24)(H,25,26)/t17-/m0/s1
InChIKeyWOZKBIZWHKBSNP-KRWDZBQOSA-N
MW384.43 g/mol
LogP3.30
Rot. Bonds7

About (2S)-2-[[2-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]acetyl]amino]-3-phenylpropanoic acid

(2S)-2-[[2-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]acetyl]amino]-3-phenylpropanoic acid (PubChem CID 42568932) has the molecular formula C20H17FN2O3S and a molecular weight of 384.43 g/mol. Its IUPAC name is (2S)-2-[[2-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]acetyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]acetyl]amino]-3-phenylpropanoic acid
PubChem CID42568932
Molecular FormulaC20H17FN2O3S
Molecular Weight384.43 g/mol
Exact Mass384.09
IUPAC Name(2S)-2-[[2-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]acetyl]amino]-3-phenylpropanoic acid
SMILESO=C(Cc1csc(-c2ccccc2F)n1)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C20H17FN2O3S/c21-16-9-5-4-8-15(16)19-22-14(12-27-19)11-18(24)23-17(20(25)26)10-13-6-2-1-3-7-13/h1-9,12,17H,10-11H2,(H,23,24)(H,25,26)/t17-/m0/s1
InChIKeyWOZKBIZWHKBSNP-KRWDZBQOSA-N
XLogP3.30
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]acetyl]amino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[[2-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]acetyl]amino]-3-phenylpropanoic acid (CID 42568932) is (2S)-2-[[2-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]acetyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[[2-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]acetyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[[2-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]acetyl]amino]-3-phenylpropanoic acid is O=C(Cc1csc(-c2ccccc2F)n1)N[C@@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[[2-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]acetyl]amino]-3-phenylpropanoic acid?
The InChIKey is WOZKBIZWHKBSNP-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H17FN2O3S/c21-16-9-5-4-8-15(16)19-22-14(12-27-19)11-18(24)23-17(20(25)26)10-13-6-2-1-3-7-13/h1-9,12,17H,10-11H2,(H,23,24)(H,25,26)/t17-/m0/s1.
What are the key properties of (2S)-2-[[2-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]acetyl]amino]-3-phenylpropanoic acid?
(2S)-2-[[2-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]acetyl]amino]-3-phenylpropanoic acid has a molecular weight of 384.43 g/mol, XLogP of 3.30, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]acetyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 42568932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).