(2R,3S)-3-(5-fluoro-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid

C17H20FNO4 — CID 154809785

IUPAC(2R,3S)-3-(5-fluoro-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid
SMILESC[C@H](c1c[nH]c2ccc(F)cc12)[C@H](C(=O)O)C(=O)OC(C)(C)C
InChIInChI=1S/C17H20FNO4/c1-9(14(15(20)21)16(22)23-17(2,3)4)12-8-19-13-6-5-10(18)7-11(12)13/h5-9,14,19H,1-4H3,(H,20,21)/t9-,14-/m1/s1
InChIKeyFRVKIVNRRVLHSL-YMTOWFKASA-N
MW321.35 g/mol
LogP3.45
Rot. Bonds4

About (2R,3S)-3-(5-fluoro-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid

(2R,3S)-3-(5-fluoro-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid (PubChem CID 154809785) has the molecular formula C17H20FNO4 and a molecular weight of 321.35 g/mol. Its IUPAC name is (2R,3S)-3-(5-fluoro-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid.

Molecular Properties

Compound Name(2R,3S)-3-(5-fluoro-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid
PubChem CID154809785
Molecular FormulaC17H20FNO4
Molecular Weight321.35 g/mol
Exact Mass321.14
IUPAC Name(2R,3S)-3-(5-fluoro-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid
SMILESC[C@H](c1c[nH]c2ccc(F)cc12)[C@H](C(=O)O)C(=O)OC(C)(C)C
InChIInChI=1S/C17H20FNO4/c1-9(14(15(20)21)16(22)23-17(2,3)4)12-8-19-13-6-5-10(18)7-11(12)13/h5-9,14,19H,1-4H3,(H,20,21)/t9-,14-/m1/s1
InChIKeyFRVKIVNRRVLHSL-YMTOWFKASA-N
XLogP3.45
TPSA79.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.35
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2R,3S)-3-(5-fluoro-1H-indol-3-yl)-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

Related Compounds

(3S,4S)-3-amino-4-(5-fluoro-1H-indol-3-yl)pentan-2-one
CID 122607429
5-fluoro-3-(3-methylbutan-2-yl)-1H-indole
CID 106985153
4-(5-fluoro-1H-indol-3-yl)-2-iminopentanoic acid
CID 175239287
3-amino-3-(5-fluoro-1H-indol-3-yl)propanoic acid
CID 82617027
2-(5-fluoro-1H-indol-3-yl)hexanoic acid
CID 67748915
2-(5-fluoro-1H-indol-3-yl)propan-1-amine
CID 13060
ethyl 4-amino-2-(5-fluoro-1H-indol-3-yl)butanoate
CID 57300309
tert-butyl 3-(5-fluoro-1H-indol-3-yl)-3-hydroxyazetidine-1-carboxylate
CID 166158070
tert-butyl N-[2-[2-(5-fluoro-1H-indol-3-yl)ethylamino]ethyl]carbamate
CID 67394852
(2R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylbutanoic acid
CID 174297435
1-(5-fluoro-1H-indol-3-yl)propan-1-amine
CID 55297904
1-(5-fluoro-1H-indol-3-yl)-2,2-dimethylpropan-1-one
CID 53415729

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-(5-fluoro-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid?
The IUPAC name of (2R,3S)-3-(5-fluoro-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid (CID 154809785) is (2R,3S)-3-(5-fluoro-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid.
What is the SMILES notation for (2R,3S)-3-(5-fluoro-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid?
The canonical SMILES for (2R,3S)-3-(5-fluoro-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid is C[C@H](c1c[nH]c2ccc(F)cc12)[C@H](C(=O)O)C(=O)OC(C)(C)C.
What is the InChIKey of (2R,3S)-3-(5-fluoro-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid?
The InChIKey is FRVKIVNRRVLHSL-YMTOWFKASA-N. The full InChI is InChI=1S/C17H20FNO4/c1-9(14(15(20)21)16(22)23-17(2,3)4)12-8-19-13-6-5-10(18)7-11(12)13/h5-9,14,19H,1-4H3,(H,20,21)/t9-,14-/m1/s1.
What are the key properties of (2R,3S)-3-(5-fluoro-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid?
(2R,3S)-3-(5-fluoro-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid has a molecular weight of 321.35 g/mol, XLogP of 3.45, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-(5-fluoro-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid is sourced from PubChem (CID 154809785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).