2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(3,4-difluorophenyl)propanoic acid

C20H19F2N3O3 — CID 155171066

IUPAC2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(3,4-difluorophenyl)propanoic acid
SMILESN[C@@H](Cc1c[nH]c2ccccc12)C(=O)NC(Cc1ccc(F)c(F)c1)C(=O)O
InChIInChI=1S/C20H19F2N3O3/c21-14-6-5-11(7-15(14)22)8-18(20(27)28)25-19(26)16(23)9-12-10-24-17-4-2-1-3-13(12)17/h1-7,10,16,18,24H,8-9,23H2,(H,25,26)(H,27,28)/t16-,18?/m0/s1
InChIKeySWGNOHCFDKQFIM-ATNAJCNCSA-N
MW387.39 g/mol
LogP2.13
Rot. Bonds7

About 2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(3,4-difluorophenyl)propanoic acid

2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(3,4-difluorophenyl)propanoic acid (PubChem CID 155171066) has the molecular formula C20H19F2N3O3 and a molecular weight of 387.39 g/mol. Its IUPAC name is 2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(3,4-difluorophenyl)propanoic acid.

Molecular Properties

Compound Name2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(3,4-difluorophenyl)propanoic acid
PubChem CID155171066
Molecular FormulaC20H19F2N3O3
Molecular Weight387.39 g/mol
Exact Mass387.14
IUPAC Name2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(3,4-difluorophenyl)propanoic acid
SMILESN[C@@H](Cc1c[nH]c2ccccc12)C(=O)NC(Cc1ccc(F)c(F)c1)C(=O)O
InChIInChI=1S/C20H19F2N3O3/c21-14-6-5-11(7-15(14)22)8-18(20(27)28)25-19(26)16(23)9-12-10-24-17-4-2-1-3-13(12)17/h1-7,10,16,18,24H,8-9,23H2,(H,25,26)(H,27,28)/t16-,18?/m0/s1
InChIKeySWGNOHCFDKQFIM-ATNAJCNCSA-N
XLogP2.13
TPSA108.21 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.39
LogP ≤ 52.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(3,4-difluorophenyl)propanoic acid
CID 135362088
2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18231728
2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 19949098
2-[(2-amino-3-phenylpropanoyl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 174791957
2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 19949579
(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid;2,2,2-trifluoroacetic acid
CID 169449556
2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 19949498
(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid
CID 25167895
(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 145458333
2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18231768
2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoic acid
CID 19947499
(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 25234265

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(3,4-difluorophenyl)propanoic acid?
The IUPAC name of 2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(3,4-difluorophenyl)propanoic acid (CID 155171066) is 2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(3,4-difluorophenyl)propanoic acid.
What is the SMILES notation for 2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(3,4-difluorophenyl)propanoic acid?
The canonical SMILES for 2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(3,4-difluorophenyl)propanoic acid is N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NC(Cc1ccc(F)c(F)c1)C(=O)O.
What is the InChIKey of 2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(3,4-difluorophenyl)propanoic acid?
The InChIKey is SWGNOHCFDKQFIM-ATNAJCNCSA-N. The full InChI is InChI=1S/C20H19F2N3O3/c21-14-6-5-11(7-15(14)22)8-18(20(27)28)25-19(26)16(23)9-12-10-24-17-4-2-1-3-13(12)17/h1-7,10,16,18,24H,8-9,23H2,(H,25,26)(H,27,28)/t16-,18?/m0/s1.
What are the key properties of 2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(3,4-difluorophenyl)propanoic acid?
2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(3,4-difluorophenyl)propanoic acid has a molecular weight of 387.39 g/mol, XLogP of 2.13, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(3,4-difluorophenyl)propanoic acid is sourced from PubChem (CID 155171066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).