(2S)-3-(1H-indol-3-yl)-2-[(2-phenyl-1,3-thiazol-4-yl)methylcarbamoylamino]propanoic acid

C22H20N4O3S — CID 51519434

IUPAC(2S)-3-(1H-indol-3-yl)-2-[(2-phenyl-1,3-thiazol-4-yl)methylcarbamoylamino]propanoic acid
SMILESO=C(NCc1csc(-c2ccccc2)n1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C22H20N4O3S/c27-21(28)19(10-15-11-23-18-9-5-4-8-17(15)18)26-22(29)24-12-16-13-30-20(25-16)14-6-2-1-3-7-14/h1-9,11,13,19,23H,10,12H2,(H,27,28)(H2,24,26,29)/t19-/m0/s1
InChIKeyYBFVGABXFSTKTR-IBGZPJMESA-N
MW420.49 g/mol
LogP3.79
Rot. Bonds7

About (2S)-3-(1H-indol-3-yl)-2-[(2-phenyl-1,3-thiazol-4-yl)methylcarbamoylamino]propanoic acid

(2S)-3-(1H-indol-3-yl)-2-[(2-phenyl-1,3-thiazol-4-yl)methylcarbamoylamino]propanoic acid (PubChem CID 51519434) has the molecular formula C22H20N4O3S and a molecular weight of 420.49 g/mol. Its IUPAC name is (2S)-3-(1H-indol-3-yl)-2-[(2-phenyl-1,3-thiazol-4-yl)methylcarbamoylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-(1H-indol-3-yl)-2-[(2-phenyl-1,3-thiazol-4-yl)methylcarbamoylamino]propanoic acid
PubChem CID51519434
Molecular FormulaC22H20N4O3S
Molecular Weight420.49 g/mol
Exact Mass420.13
IUPAC Name(2S)-3-(1H-indol-3-yl)-2-[(2-phenyl-1,3-thiazol-4-yl)methylcarbamoylamino]propanoic acid
SMILESO=C(NCc1csc(-c2ccccc2)n1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C22H20N4O3S/c27-21(28)19(10-15-11-23-18-9-5-4-8-17(15)18)26-22(29)24-12-16-13-30-20(25-16)14-6-2-1-3-7-14/h1-9,11,13,19,23H,10,12H2,(H,27,28)(H2,24,26,29)/t19-/m0/s1
InChIKeyYBFVGABXFSTKTR-IBGZPJMESA-N
XLogP3.79
TPSA107.11 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 53.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-(1H-indol-3-yl)-2-[(2-phenyl-1,3-thiazol-4-yl)methylcarbamoylamino]propanoic acid?
The IUPAC name of (2S)-3-(1H-indol-3-yl)-2-[(2-phenyl-1,3-thiazol-4-yl)methylcarbamoylamino]propanoic acid (CID 51519434) is (2S)-3-(1H-indol-3-yl)-2-[(2-phenyl-1,3-thiazol-4-yl)methylcarbamoylamino]propanoic acid.
What is the SMILES notation for (2S)-3-(1H-indol-3-yl)-2-[(2-phenyl-1,3-thiazol-4-yl)methylcarbamoylamino]propanoic acid?
The canonical SMILES for (2S)-3-(1H-indol-3-yl)-2-[(2-phenyl-1,3-thiazol-4-yl)methylcarbamoylamino]propanoic acid is O=C(NCc1csc(-c2ccccc2)n1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O.
What is the InChIKey of (2S)-3-(1H-indol-3-yl)-2-[(2-phenyl-1,3-thiazol-4-yl)methylcarbamoylamino]propanoic acid?
The InChIKey is YBFVGABXFSTKTR-IBGZPJMESA-N. The full InChI is InChI=1S/C22H20N4O3S/c27-21(28)19(10-15-11-23-18-9-5-4-8-17(15)18)26-22(29)24-12-16-13-30-20(25-16)14-6-2-1-3-7-14/h1-9,11,13,19,23H,10,12H2,(H,27,28)(H2,24,26,29)/t19-/m0/s1.
What are the key properties of (2S)-3-(1H-indol-3-yl)-2-[(2-phenyl-1,3-thiazol-4-yl)methylcarbamoylamino]propanoic acid?
(2S)-3-(1H-indol-3-yl)-2-[(2-phenyl-1,3-thiazol-4-yl)methylcarbamoylamino]propanoic acid has a molecular weight of 420.49 g/mol, XLogP of 3.79, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(1H-indol-3-yl)-2-[(2-phenyl-1,3-thiazol-4-yl)methylcarbamoylamino]propanoic acid is sourced from PubChem (CID 51519434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).