2-[[2-amino-3-(5-fluoro-1H-indol-3-yl)propanoyl]amino]acetic acid

C13H14FN3O3 — CID 78069026

IUPAC2-[[2-amino-3-(5-fluoro-1H-indol-3-yl)propanoyl]amino]acetic acid
SMILESNC(Cc1c[nH]c2ccc(F)cc12)C(=O)NCC(=O)O
InChIInChI=1S/C13H14FN3O3/c14-8-1-2-11-9(4-8)7(5-16-11)3-10(15)13(20)17-6-12(18)19/h1-2,4-5,10,16H,3,6,15H2,(H,17,20)(H,18,19)
InChIKeyDHBXVKIJEMLBHF-UHFFFAOYSA-N
MW279.27 g/mol
LogP0.38
Rot. Bonds5

About 2-[[2-amino-3-(5-fluoro-1H-indol-3-yl)propanoyl]amino]acetic acid

2-[[2-amino-3-(5-fluoro-1H-indol-3-yl)propanoyl]amino]acetic acid (PubChem CID 78069026) has the molecular formula C13H14FN3O3 and a molecular weight of 279.27 g/mol. Its IUPAC name is 2-[[2-amino-3-(5-fluoro-1H-indol-3-yl)propanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-amino-3-(5-fluoro-1H-indol-3-yl)propanoyl]amino]acetic acid
PubChem CID78069026
Molecular FormulaC13H14FN3O3
Molecular Weight279.27 g/mol
Exact Mass279.10
IUPAC Name2-[[2-amino-3-(5-fluoro-1H-indol-3-yl)propanoyl]amino]acetic acid
SMILESNC(Cc1c[nH]c2ccc(F)cc12)C(=O)NCC(=O)O
InChIInChI=1S/C13H14FN3O3/c14-8-1-2-11-9(4-8)7(5-16-11)3-10(15)13(20)17-6-12(18)19/h1-2,4-5,10,16H,3,6,15H2,(H,17,20)(H,18,19)
InChIKeyDHBXVKIJEMLBHF-UHFFFAOYSA-N
XLogP0.38
TPSA108.21 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.27
LogP ≤ 50.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-amino-3-(5-fluoro-1H-indol-3-yl)propanoic acid;hydrate
CID 24721259
2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]acetyl]amino]acetic acid
CID 19944990
2-amino-3-(5-bromo-1H-indol-3-yl)propanoic acid;2-amino-3-(6-fluoro-1H-indol-3-yl)propanoic acid
CID 68979143
2-amino-N-ethyl-3-(5-hydroxy-1H-indol-3-yl)propanamide
CID 19862462
2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]acetic acid
CID 18231719
2-amino-N-[1-(5-fluoro-1H-indol-3-yl)propan-2-yl]-3,3-dimethylbutanamide
CID 166262078
3-(5-fluoro-1H-indol-3-yl)propanoic acid
CID 10899794
[(2S)-1-(5-fluoro-1H-indol-3-yl)propan-2-yl]azanium
CID 6921756
(2R)-2-[[(2R)-1-(5-fluoro-1H-indol-3-yl)propan-2-yl]amino]-N-prop-2-ynylpropanamide
CID 171764202
(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 71404258
2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-3-hydroxypropanoic acid
CID 18231611
(3S)-3-[[2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-4-[(2-amino-2-oxoethyl)amino]-4-oxobutanoic acid
CID 126611509

Frequently Asked Questions

What is the IUPAC name of 2-[[2-amino-3-(5-fluoro-1H-indol-3-yl)propanoyl]amino]acetic acid?
The IUPAC name of 2-[[2-amino-3-(5-fluoro-1H-indol-3-yl)propanoyl]amino]acetic acid (CID 78069026) is 2-[[2-amino-3-(5-fluoro-1H-indol-3-yl)propanoyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-amino-3-(5-fluoro-1H-indol-3-yl)propanoyl]amino]acetic acid?
The canonical SMILES for 2-[[2-amino-3-(5-fluoro-1H-indol-3-yl)propanoyl]amino]acetic acid is NC(Cc1c[nH]c2ccc(F)cc12)C(=O)NCC(=O)O.
What is the InChIKey of 2-[[2-amino-3-(5-fluoro-1H-indol-3-yl)propanoyl]amino]acetic acid?
The InChIKey is DHBXVKIJEMLBHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN3O3/c14-8-1-2-11-9(4-8)7(5-16-11)3-10(15)13(20)17-6-12(18)19/h1-2,4-5,10,16H,3,6,15H2,(H,17,20)(H,18,19).
What are the key properties of 2-[[2-amino-3-(5-fluoro-1H-indol-3-yl)propanoyl]amino]acetic acid?
2-[[2-amino-3-(5-fluoro-1H-indol-3-yl)propanoyl]amino]acetic acid has a molecular weight of 279.27 g/mol, XLogP of 0.38, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-amino-3-(5-fluoro-1H-indol-3-yl)propanoyl]amino]acetic acid is sourced from PubChem (CID 78069026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).