(2S)-2-amino-3-(4-fluoro-1H-indol-3-yl)hexanoic acid

C14H17FN2O2 — CID 140944841

IUPAC(2S)-2-amino-3-(4-fluoro-1H-indol-3-yl)hexanoic acid
SMILESCCCC(c1c[nH]c2cccc(F)c12)[C@H](N)C(=O)O
InChIInChI=1S/C14H17FN2O2/c1-2-4-8(13(16)14(18)19)9-7-17-11-6-3-5-10(15)12(9)11/h3,5-8,13,17H,2,4,16H2,1H3,(H,18,19)/t8?,13-/m0/s1
InChIKeyIRQNMEROFXVSGY-RLROJCQXSA-N
MW264.30 g/mol
LogP2.60
Rot. Bonds5

About (2S)-2-amino-3-(4-fluoro-1H-indol-3-yl)hexanoic acid

(2S)-2-amino-3-(4-fluoro-1H-indol-3-yl)hexanoic acid (PubChem CID 140944841) has the molecular formula C14H17FN2O2 and a molecular weight of 264.30 g/mol. Its IUPAC name is (2S)-2-amino-3-(4-fluoro-1H-indol-3-yl)hexanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-(4-fluoro-1H-indol-3-yl)hexanoic acid
PubChem CID140944841
Molecular FormulaC14H17FN2O2
Molecular Weight264.30 g/mol
Exact Mass264.13
IUPAC Name(2S)-2-amino-3-(4-fluoro-1H-indol-3-yl)hexanoic acid
SMILESCCCC(c1c[nH]c2cccc(F)c12)[C@H](N)C(=O)O
InChIInChI=1S/C14H17FN2O2/c1-2-4-8(13(16)14(18)19)9-7-17-11-6-3-5-10(15)12(9)11/h3,5-8,13,17H,2,4,16H2,1H3,(H,18,19)/t8?,13-/m0/s1
InChIKeyIRQNMEROFXVSGY-RLROJCQXSA-N
XLogP2.60
TPSA79.11 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.30
LogP ≤ 52.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

(2S,3S)-2-amino-3-(4-methyl-1H-indol-3-yl)pentanoic acid
CID 140944842
(2S)-2-amino-3-(4-methyl-1H-indol-3-yl)pentanoic acid
CID 140944821
2-amino-3-(7-methyl-1H-indol-3-yl)hexanoic acid
CID 135374820
(1S)-1-(4-fluoro-1H-indol-3-yl)propan-1-ol
CID 82793918
2-amino-3-(4-fluoro-1H-indol-3-yl)propanoic acid;ethane
CID 145142426
(2S)-2-amino-3-(4-(18F)fluoro-1H-indol-3-yl)propanoic acid
CID 177451224
(2S)-2-amino-3-(2-methyl-1H-indol-3-yl)hexanoic acid
CID 140944818
1-(4-fluoro-1H-indol-3-yl)butan-1-one
CID 82793339
(2S,3S)-2,3-diamino-3-(4-chloro-1H-indol-3-yl)propanoic acid
CID 174256823
2-amino-2-(4-methyl-1H-indol-3-yl)acetic acid
CID 82396670
3-(4-fluoro-1H-indol-3-yl)-2-(methylamino)propanoic acid
CID 139519420
1-(4-fluoro-1H-indol-3-yl)-N-methylethanamine
CID 117194873

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(4-fluoro-1H-indol-3-yl)hexanoic acid?
The IUPAC name of (2S)-2-amino-3-(4-fluoro-1H-indol-3-yl)hexanoic acid (CID 140944841) is (2S)-2-amino-3-(4-fluoro-1H-indol-3-yl)hexanoic acid.
What is the SMILES notation for (2S)-2-amino-3-(4-fluoro-1H-indol-3-yl)hexanoic acid?
The canonical SMILES for (2S)-2-amino-3-(4-fluoro-1H-indol-3-yl)hexanoic acid is CCCC(c1c[nH]c2cccc(F)c12)[C@H](N)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-(4-fluoro-1H-indol-3-yl)hexanoic acid?
The InChIKey is IRQNMEROFXVSGY-RLROJCQXSA-N. The full InChI is InChI=1S/C14H17FN2O2/c1-2-4-8(13(16)14(18)19)9-7-17-11-6-3-5-10(15)12(9)11/h3,5-8,13,17H,2,4,16H2,1H3,(H,18,19)/t8?,13-/m0/s1.
What are the key properties of (2S)-2-amino-3-(4-fluoro-1H-indol-3-yl)hexanoic acid?
(2S)-2-amino-3-(4-fluoro-1H-indol-3-yl)hexanoic acid has a molecular weight of 264.30 g/mol, XLogP of 2.60, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(4-fluoro-1H-indol-3-yl)hexanoic acid is sourced from PubChem (CID 140944841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).