(2S)-3-amino-4-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid

C15H20FNO4 — CID 56923740

IUPAC(2S)-3-amino-4-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid
SMILESCC(C)(C)OC(=O)[C@H](C(=O)O)C(N)Cc1ccc(F)cc1
InChIInChI=1S/C15H20FNO4/c1-15(2,3)21-14(20)12(13(18)19)11(17)8-9-4-6-10(16)7-5-9/h4-7,11-12H,8,17H2,1-3H3,(H,18,19)/t11?,12-/m0/s1
InChIKeyQIXMKDDXGGLTBV-KIYNQFGBSA-N
MW297.33 g/mol
LogP1.74
Rot. Bonds5

About (2S)-3-amino-4-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid

(2S)-3-amino-4-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid (PubChem CID 56923740) has the molecular formula C15H20FNO4 and a molecular weight of 297.33 g/mol. Its IUPAC name is (2S)-3-amino-4-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid.

Molecular Properties

Compound Name(2S)-3-amino-4-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid
PubChem CID56923740
Molecular FormulaC15H20FNO4
Molecular Weight297.33 g/mol
Exact Mass297.14
IUPAC Name(2S)-3-amino-4-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid
SMILESCC(C)(C)OC(=O)[C@H](C(=O)O)C(N)Cc1ccc(F)cc1
InChIInChI=1S/C15H20FNO4/c1-15(2,3)21-14(20)12(13(18)19)11(17)8-9-4-6-10(16)7-5-9/h4-7,11-12H,8,17H2,1-3H3,(H,18,19)/t11?,12-/m0/s1
InChIKeyQIXMKDDXGGLTBV-KIYNQFGBSA-N
XLogP1.74
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.33
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (2S)-3-amino-4-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-3-amino-4-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid?
The IUPAC name of (2S)-3-amino-4-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid (CID 56923740) is (2S)-3-amino-4-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid.
What is the SMILES notation for (2S)-3-amino-4-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid?
The canonical SMILES for (2S)-3-amino-4-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid is CC(C)(C)OC(=O)[C@H](C(=O)O)C(N)Cc1ccc(F)cc1.
What is the InChIKey of (2S)-3-amino-4-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid?
The InChIKey is QIXMKDDXGGLTBV-KIYNQFGBSA-N. The full InChI is InChI=1S/C15H20FNO4/c1-15(2,3)21-14(20)12(13(18)19)11(17)8-9-4-6-10(16)7-5-9/h4-7,11-12H,8,17H2,1-3H3,(H,18,19)/t11?,12-/m0/s1.
What are the key properties of (2S)-3-amino-4-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid?
(2S)-3-amino-4-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid has a molecular weight of 297.33 g/mol, XLogP of 1.74, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-amino-4-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid is sourced from PubChem (CID 56923740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).