(2S)-2-amino-4-[4-(7-fluoro-2'-oxospiro[2H-indole-3,1'-cyclopropane]-1-yl)phenyl]butanoic acid

C20H19FN2O3 — CID 174232097

IUPAC(2S)-2-amino-4-[4-(7-fluoro-2'-oxospiro[2H-indole-3,1'-cyclopropane]-1-yl)phenyl]butanoic acid
SMILESN[C@@H](CCc1ccc(N2CC3(CC3=O)c3cccc(F)c32)cc1)C(=O)O
InChIInChI=1S/C20H19FN2O3/c21-15-3-1-2-14-18(15)23(11-20(14)10-17(20)24)13-7-4-12(5-8-13)6-9-16(22)19(25)26/h1-5,7-8,16H,6,9-11,22H2,(H,25,26)/t16-,20?/m0/s1
InChIKeyJJNMECCJSIYYHL-DJZRFWRSSA-N
MW354.38 g/mol
LogP2.53
Rot. Bonds5

About (2S)-2-amino-4-[4-(7-fluoro-2'-oxospiro[2H-indole-3,1'-cyclopropane]-1-yl)phenyl]butanoic acid

(2S)-2-amino-4-[4-(7-fluoro-2'-oxospiro[2H-indole-3,1'-cyclopropane]-1-yl)phenyl]butanoic acid (PubChem CID 174232097) has the molecular formula C20H19FN2O3 and a molecular weight of 354.38 g/mol. Its IUPAC name is (2S)-2-amino-4-[4-(7-fluoro-2'-oxospiro[2H-indole-3,1'-cyclopropane]-1-yl)phenyl]butanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-4-[4-(7-fluoro-2'-oxospiro[2H-indole-3,1'-cyclopropane]-1-yl)phenyl]butanoic acid
PubChem CID174232097
Molecular FormulaC20H19FN2O3
Molecular Weight354.38 g/mol
Exact Mass354.14
IUPAC Name(2S)-2-amino-4-[4-(7-fluoro-2'-oxospiro[2H-indole-3,1'-cyclopropane]-1-yl)phenyl]butanoic acid
SMILESN[C@@H](CCc1ccc(N2CC3(CC3=O)c3cccc(F)c32)cc1)C(=O)O
InChIInChI=1S/C20H19FN2O3/c21-15-3-1-2-14-18(15)23(11-20(14)10-17(20)24)13-7-4-12(5-8-13)6-9-16(22)19(25)26/h1-5,7-8,16H,6,9-11,22H2,(H,25,26)/t16-,20?/m0/s1
InChIKeyJJNMECCJSIYYHL-DJZRFWRSSA-N
XLogP2.53
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.38
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-2-amino-4-[4-(7-fluoro-2'-oxospiro[2H-indole-3,1'-cyclopropane]-1-yl)phenyl]butanoic acid with MolForge

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Related Compounds

(2S)-2-amino-3-[4-(7'-fluoro-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl)phenyl]propanoic acid
CID 170341801
(2S)-2-amino-4-phenylbutanoic acid;bohrium
CID 59366799
(2R)-2-amino-4-(4-iodophenyl)butanoic acid
CID 172894210
(2R)-2-amino-4-(4-methoxyphenyl)butanoic acid
CID 18394844
2-amino-5-(4-fluorophenyl)pentanoic acid
CID 83639572
2-amino-4-(3-hydroxyphenyl)butanoic acid
CID 55252577
(2S)-2-amino-3-(2-amino-3-fluorophenyl)propanoic acid
CID 55270399
(2S)-2-amino-4-[(2-fluorophenyl)methylsulfanyl]butanoic acid
CID 57255612
(2-fluorophenyl)methyl (2S)-2-amino-4-phenylbutanoate
CID 104983552
2-amino-4-[3-fluoro-4-[5-(1-phenylcyclopropyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]butanoic acid
CID 67111649
2-amino-3-(2,6-difluorophenoxy)propanoic acid
CID 81269565
2-amino-4-(4-ethoxy-3-fluorophenyl)butanoic acid
CID 112518372

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-[4-(7-fluoro-2'-oxospiro[2H-indole-3,1'-cyclopropane]-1-yl)phenyl]butanoic acid?
The IUPAC name of (2S)-2-amino-4-[4-(7-fluoro-2'-oxospiro[2H-indole-3,1'-cyclopropane]-1-yl)phenyl]butanoic acid (CID 174232097) is (2S)-2-amino-4-[4-(7-fluoro-2'-oxospiro[2H-indole-3,1'-cyclopropane]-1-yl)phenyl]butanoic acid.
What is the SMILES notation for (2S)-2-amino-4-[4-(7-fluoro-2'-oxospiro[2H-indole-3,1'-cyclopropane]-1-yl)phenyl]butanoic acid?
The canonical SMILES for (2S)-2-amino-4-[4-(7-fluoro-2'-oxospiro[2H-indole-3,1'-cyclopropane]-1-yl)phenyl]butanoic acid is N[C@@H](CCc1ccc(N2CC3(CC3=O)c3cccc(F)c32)cc1)C(=O)O.
What is the InChIKey of (2S)-2-amino-4-[4-(7-fluoro-2'-oxospiro[2H-indole-3,1'-cyclopropane]-1-yl)phenyl]butanoic acid?
The InChIKey is JJNMECCJSIYYHL-DJZRFWRSSA-N. The full InChI is InChI=1S/C20H19FN2O3/c21-15-3-1-2-14-18(15)23(11-20(14)10-17(20)24)13-7-4-12(5-8-13)6-9-16(22)19(25)26/h1-5,7-8,16H,6,9-11,22H2,(H,25,26)/t16-,20?/m0/s1.
What are the key properties of (2S)-2-amino-4-[4-(7-fluoro-2'-oxospiro[2H-indole-3,1'-cyclopropane]-1-yl)phenyl]butanoic acid?
(2S)-2-amino-4-[4-(7-fluoro-2'-oxospiro[2H-indole-3,1'-cyclopropane]-1-yl)phenyl]butanoic acid has a molecular weight of 354.38 g/mol, XLogP of 2.53, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-[4-(7-fluoro-2'-oxospiro[2H-indole-3,1'-cyclopropane]-1-yl)phenyl]butanoic acid is sourced from PubChem (CID 174232097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).