(2S)-2-[3-(4-fluorophenyl)sulfanylpropanoylamino]-3-(1H-indol-3-yl)propanoic acid

C20H19FN2O3S — CID 41119824

IUPAC(2S)-2-[3-(4-fluorophenyl)sulfanylpropanoylamino]-3-(1H-indol-3-yl)propanoic acid
SMILESO=C(CCSc1ccc(F)cc1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C20H19FN2O3S/c21-14-5-7-15(8-6-14)27-10-9-19(24)23-18(20(25)26)11-13-12-22-17-4-2-1-3-16(13)17/h1-8,12,18,22H,9-11H2,(H,23,24)(H,25,26)/t18-/m0/s1
InChIKeyCUYDLBXHNIKXFP-SFHVURJKSA-N
MW386.45 g/mol
LogP3.60
Rot. Bonds8

About (2S)-2-[3-(4-fluorophenyl)sulfanylpropanoylamino]-3-(1H-indol-3-yl)propanoic acid

(2S)-2-[3-(4-fluorophenyl)sulfanylpropanoylamino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 41119824) has the molecular formula C20H19FN2O3S and a molecular weight of 386.45 g/mol. Its IUPAC name is (2S)-2-[3-(4-fluorophenyl)sulfanylpropanoylamino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[3-(4-fluorophenyl)sulfanylpropanoylamino]-3-(1H-indol-3-yl)propanoic acid
PubChem CID41119824
Molecular FormulaC20H19FN2O3S
Molecular Weight386.45 g/mol
Exact Mass386.11
IUPAC Name(2S)-2-[3-(4-fluorophenyl)sulfanylpropanoylamino]-3-(1H-indol-3-yl)propanoic acid
SMILESO=C(CCSc1ccc(F)cc1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C20H19FN2O3S/c21-14-5-7-15(8-6-14)27-10-9-19(24)23-18(20(25)26)11-13-12-22-17-4-2-1-3-16(13)17/h1-8,12,18,22H,9-11H2,(H,23,24)(H,25,26)/t18-/m0/s1
InChIKeyCUYDLBXHNIKXFP-SFHVURJKSA-N
XLogP3.60
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-3-(1H-indol-3-yl)-2-[(2-iodoacetyl)amino]propanoic acid
CID 91089934
(2S)-2-(hexadecanoylamino)-3-(1H-indol-3-yl)propanoic acid
CID 10321153
5-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-2-(methylamino)-5-oxopentanoic acid
CID 85064207
(2S)-2-(docosanoylamino)-3-(1H-indol-3-yl)propanoic acid
CID 171117069
(2S)-2-amino-5-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-5-oxopentanoic acid
CID 3038501
3-(1H-indol-3-yl)-2-(3,3,3-trifluoropropanoylamino)propanoic acid
CID 16771664
lithium (2R)-2-amino-5-[[(1R)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-5-oxopentanoic acid
CID 25010567
3-(1H-indol-3-yl)-2-[[2-(trifluoromethylsulfanyl)acetyl]amino]propanoic acid
CID 119201447
sodium;hydride;(2S)-3-(1H-indol-3-yl)-2-(octanoylamino)propanoic acid
CID 175251451
sodium;2-(dodecanoylamino)-3-(1H-indol-3-yl)propanoic acid;hydride
CID 174967996
(2S)-2-[3-(2-chlorophenyl)propanoylamino]-3-(1H-indol-3-yl)propanoic acid
CID 41119859
(2S)-2-[[(4S)-4,5-diamino-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 66755691

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-(4-fluorophenyl)sulfanylpropanoylamino]-3-(1H-indol-3-yl)propanoic acid?
The IUPAC name of (2S)-2-[3-(4-fluorophenyl)sulfanylpropanoylamino]-3-(1H-indol-3-yl)propanoic acid (CID 41119824) is (2S)-2-[3-(4-fluorophenyl)sulfanylpropanoylamino]-3-(1H-indol-3-yl)propanoic acid.
What is the SMILES notation for (2S)-2-[3-(4-fluorophenyl)sulfanylpropanoylamino]-3-(1H-indol-3-yl)propanoic acid?
The canonical SMILES for (2S)-2-[3-(4-fluorophenyl)sulfanylpropanoylamino]-3-(1H-indol-3-yl)propanoic acid is O=C(CCSc1ccc(F)cc1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O.
What is the InChIKey of (2S)-2-[3-(4-fluorophenyl)sulfanylpropanoylamino]-3-(1H-indol-3-yl)propanoic acid?
The InChIKey is CUYDLBXHNIKXFP-SFHVURJKSA-N. The full InChI is InChI=1S/C20H19FN2O3S/c21-14-5-7-15(8-6-14)27-10-9-19(24)23-18(20(25)26)11-13-12-22-17-4-2-1-3-16(13)17/h1-8,12,18,22H,9-11H2,(H,23,24)(H,25,26)/t18-/m0/s1.
What are the key properties of (2S)-2-[3-(4-fluorophenyl)sulfanylpropanoylamino]-3-(1H-indol-3-yl)propanoic acid?
(2S)-2-[3-(4-fluorophenyl)sulfanylpropanoylamino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 386.45 g/mol, XLogP of 3.60, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-(4-fluorophenyl)sulfanylpropanoylamino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 41119824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).