(2S)-2-(3-chloro-4-fluorophenyl)-2-[(5-propan-2-yl-1,2-oxazole-3-carbonyl)amino]acetic acid

C15H14ClFN2O4 — CID 97205039

IUPAC(2S)-2-(3-chloro-4-fluorophenyl)-2-[(5-propan-2-yl-1,2-oxazole-3-carbonyl)amino]acetic acid
SMILESCC(C)c1cc(C(=O)N[C@H](C(=O)O)c2ccc(F)c(Cl)c2)no1
InChIInChI=1S/C15H14ClFN2O4/c1-7(2)12-6-11(19-23-12)14(20)18-13(15(21)22)8-3-4-10(17)9(16)5-8/h3-7,13H,1-2H3,(H,18,20)(H,21,22)/t13-/m0/s1
InChIKeyICKYOVZQQYVYBV-ZDUSSCGKSA-N
MW340.74 g/mol
LogP3.15
Rot. Bonds5

About (2S)-2-(3-chloro-4-fluorophenyl)-2-[(5-propan-2-yl-1,2-oxazole-3-carbonyl)amino]acetic acid

(2S)-2-(3-chloro-4-fluorophenyl)-2-[(5-propan-2-yl-1,2-oxazole-3-carbonyl)amino]acetic acid (PubChem CID 97205039) has the molecular formula C15H14ClFN2O4 and a molecular weight of 340.74 g/mol. Its IUPAC name is (2S)-2-(3-chloro-4-fluorophenyl)-2-[(5-propan-2-yl-1,2-oxazole-3-carbonyl)amino]acetic acid.

Molecular Properties

Compound Name(2S)-2-(3-chloro-4-fluorophenyl)-2-[(5-propan-2-yl-1,2-oxazole-3-carbonyl)amino]acetic acid
PubChem CID97205039
Molecular FormulaC15H14ClFN2O4
Molecular Weight340.74 g/mol
Exact Mass340.06
IUPAC Name(2S)-2-(3-chloro-4-fluorophenyl)-2-[(5-propan-2-yl-1,2-oxazole-3-carbonyl)amino]acetic acid
SMILESCC(C)c1cc(C(=O)N[C@H](C(=O)O)c2ccc(F)c(Cl)c2)no1
InChIInChI=1S/C15H14ClFN2O4/c1-7(2)12-6-11(19-23-12)14(20)18-13(15(21)22)8-3-4-10(17)9(16)5-8/h3-7,13H,1-2H3,(H,18,20)(H,21,22)/t13-/m0/s1
InChIKeyICKYOVZQQYVYBV-ZDUSSCGKSA-N
XLogP3.15
TPSA92.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.74
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-chloro-4-fluorophenyl)-2-[(5-propan-2-yl-1,2-oxazole-3-carbonyl)amino]acetic acid?
The IUPAC name of (2S)-2-(3-chloro-4-fluorophenyl)-2-[(5-propan-2-yl-1,2-oxazole-3-carbonyl)amino]acetic acid (CID 97205039) is (2S)-2-(3-chloro-4-fluorophenyl)-2-[(5-propan-2-yl-1,2-oxazole-3-carbonyl)amino]acetic acid.
What is the SMILES notation for (2S)-2-(3-chloro-4-fluorophenyl)-2-[(5-propan-2-yl-1,2-oxazole-3-carbonyl)amino]acetic acid?
The canonical SMILES for (2S)-2-(3-chloro-4-fluorophenyl)-2-[(5-propan-2-yl-1,2-oxazole-3-carbonyl)amino]acetic acid is CC(C)c1cc(C(=O)N[C@H](C(=O)O)c2ccc(F)c(Cl)c2)no1.
What is the InChIKey of (2S)-2-(3-chloro-4-fluorophenyl)-2-[(5-propan-2-yl-1,2-oxazole-3-carbonyl)amino]acetic acid?
The InChIKey is ICKYOVZQQYVYBV-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H14ClFN2O4/c1-7(2)12-6-11(19-23-12)14(20)18-13(15(21)22)8-3-4-10(17)9(16)5-8/h3-7,13H,1-2H3,(H,18,20)(H,21,22)/t13-/m0/s1.
What are the key properties of (2S)-2-(3-chloro-4-fluorophenyl)-2-[(5-propan-2-yl-1,2-oxazole-3-carbonyl)amino]acetic acid?
(2S)-2-(3-chloro-4-fluorophenyl)-2-[(5-propan-2-yl-1,2-oxazole-3-carbonyl)amino]acetic acid has a molecular weight of 340.74 g/mol, XLogP of 3.15, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-chloro-4-fluorophenyl)-2-[(5-propan-2-yl-1,2-oxazole-3-carbonyl)amino]acetic acid is sourced from PubChem (CID 97205039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).