2-[[(2S)-5-(4-bromo-2-fluorophenyl)-2-[(2S)-butan-2-yl]-4-oxopentanoyl]amino]acetic acid

C17H21BrFNO4 — CID 149186904

IUPAC2-[[(2S)-5-(4-bromo-2-fluorophenyl)-2-[(2S)-butan-2-yl]-4-oxopentanoyl]amino]acetic acid
SMILESCC[C@H](C)[C@H](CC(=O)Cc1ccc(Br)cc1F)C(=O)NCC(=O)O
InChIInChI=1S/C17H21BrFNO4/c1-3-10(2)14(17(24)20-9-16(22)23)8-13(21)6-11-4-5-12(18)7-15(11)19/h4-5,7,10,14H,3,6,8-9H2,1-2H3,(H,20,24)(H,22,23)/t10-,14-/m0/s1
InChIKeyXCAWIGVZKOAAKD-HZMBPMFUSA-N
MW402.26 g/mol
LogP2.95
Rot. Bonds9

About 2-[[(2S)-5-(4-bromo-2-fluorophenyl)-2-[(2S)-butan-2-yl]-4-oxopentanoyl]amino]acetic acid

2-[[(2S)-5-(4-bromo-2-fluorophenyl)-2-[(2S)-butan-2-yl]-4-oxopentanoyl]amino]acetic acid (PubChem CID 149186904) has the molecular formula C17H21BrFNO4 and a molecular weight of 402.26 g/mol. Its IUPAC name is 2-[[(2S)-5-(4-bromo-2-fluorophenyl)-2-[(2S)-butan-2-yl]-4-oxopentanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(2S)-5-(4-bromo-2-fluorophenyl)-2-[(2S)-butan-2-yl]-4-oxopentanoyl]amino]acetic acid
PubChem CID149186904
Molecular FormulaC17H21BrFNO4
Molecular Weight402.26 g/mol
Exact Mass401.06
IUPAC Name2-[[(2S)-5-(4-bromo-2-fluorophenyl)-2-[(2S)-butan-2-yl]-4-oxopentanoyl]amino]acetic acid
SMILESCC[C@H](C)[C@H](CC(=O)Cc1ccc(Br)cc1F)C(=O)NCC(=O)O
InChIInChI=1S/C17H21BrFNO4/c1-3-10(2)14(17(24)20-9-16(22)23)8-13(21)6-11-4-5-12(18)7-15(11)19/h4-5,7,10,14H,3,6,8-9H2,1-2H3,(H,20,24)(H,22,23)/t10-,14-/m0/s1
InChIKeyXCAWIGVZKOAAKD-HZMBPMFUSA-N
XLogP2.95
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.26
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[[(2S)-5-(4-bromo-2-fluorophenyl)-2-[(2S)-butan-2-yl]-4-oxopentanoyl]amino]acetic 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 2-[[(2S)-5-(4-bromo-2-fluorophenyl)-2-[(2S)-butan-2-yl]-4-oxopentanoyl]amino]acetic acid?
The IUPAC name of 2-[[(2S)-5-(4-bromo-2-fluorophenyl)-2-[(2S)-butan-2-yl]-4-oxopentanoyl]amino]acetic acid (CID 149186904) is 2-[[(2S)-5-(4-bromo-2-fluorophenyl)-2-[(2S)-butan-2-yl]-4-oxopentanoyl]amino]acetic acid.
What is the SMILES notation for 2-[[(2S)-5-(4-bromo-2-fluorophenyl)-2-[(2S)-butan-2-yl]-4-oxopentanoyl]amino]acetic acid?
The canonical SMILES for 2-[[(2S)-5-(4-bromo-2-fluorophenyl)-2-[(2S)-butan-2-yl]-4-oxopentanoyl]amino]acetic acid is CC[C@H](C)[C@H](CC(=O)Cc1ccc(Br)cc1F)C(=O)NCC(=O)O.
What is the InChIKey of 2-[[(2S)-5-(4-bromo-2-fluorophenyl)-2-[(2S)-butan-2-yl]-4-oxopentanoyl]amino]acetic acid?
The InChIKey is XCAWIGVZKOAAKD-HZMBPMFUSA-N. The full InChI is InChI=1S/C17H21BrFNO4/c1-3-10(2)14(17(24)20-9-16(22)23)8-13(21)6-11-4-5-12(18)7-15(11)19/h4-5,7,10,14H,3,6,8-9H2,1-2H3,(H,20,24)(H,22,23)/t10-,14-/m0/s1.
What are the key properties of 2-[[(2S)-5-(4-bromo-2-fluorophenyl)-2-[(2S)-butan-2-yl]-4-oxopentanoyl]amino]acetic acid?
2-[[(2S)-5-(4-bromo-2-fluorophenyl)-2-[(2S)-butan-2-yl]-4-oxopentanoyl]amino]acetic acid has a molecular weight of 402.26 g/mol, XLogP of 2.95, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-5-(4-bromo-2-fluorophenyl)-2-[(2S)-butan-2-yl]-4-oxopentanoyl]amino]acetic acid is sourced from PubChem (CID 149186904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).