(2R)-2-[[2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carbonyl]amino]propanoic acid

C22H20N2O5S — CID 71292751

IUPAC(2R)-2-[[2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carbonyl]amino]propanoic acid
SMILESC[C@@H](NC(=O)c1cnc(Oc2ccc3c(c2)CC[C@@H](c2ccccc2)O3)s1)C(=O)O
InChIInChI=1S/C22H20N2O5S/c1-13(21(26)27)24-20(25)19-12-23-22(30-19)28-16-8-10-18-15(11-16)7-9-17(29-18)14-5-3-2-4-6-14/h2-6,8,10-13,17H,7,9H2,1H3,(H,24,25)(H,26,27)/t13-,17+/m1/s1
InChIKeySIFKFUBAGMELIQ-DYVFJYSZSA-N
MW424.48 g/mol
LogP4.20
Rot. Bonds6

About (2R)-2-[[2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carbonyl]amino]propanoic acid

(2R)-2-[[2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carbonyl]amino]propanoic acid (PubChem CID 71292751) has the molecular formula C22H20N2O5S and a molecular weight of 424.48 g/mol. Its IUPAC name is (2R)-2-[[2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[[2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carbonyl]amino]propanoic acid
PubChem CID71292751
Molecular FormulaC22H20N2O5S
Molecular Weight424.48 g/mol
Exact Mass424.11
IUPAC Name(2R)-2-[[2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carbonyl]amino]propanoic acid
SMILESC[C@@H](NC(=O)c1cnc(Oc2ccc3c(c2)CC[C@@H](c2ccccc2)O3)s1)C(=O)O
InChIInChI=1S/C22H20N2O5S/c1-13(21(26)27)24-20(25)19-12-23-22(30-19)28-16-8-10-18-15(11-16)7-9-17(29-18)14-5-3-2-4-6-14/h2-6,8,10-13,17H,7,9H2,1H3,(H,24,25)(H,26,27)/t13-,17+/m1/s1
InChIKeySIFKFUBAGMELIQ-DYVFJYSZSA-N
XLogP4.20
TPSA97.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carbonyl]amino]propanoic acid?
The IUPAC name of (2R)-2-[[2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carbonyl]amino]propanoic acid (CID 71292751) is (2R)-2-[[2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carbonyl]amino]propanoic acid.
What is the SMILES notation for (2R)-2-[[2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carbonyl]amino]propanoic acid?
The canonical SMILES for (2R)-2-[[2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carbonyl]amino]propanoic acid is C[C@@H](NC(=O)c1cnc(Oc2ccc3c(c2)CC[C@@H](c2ccccc2)O3)s1)C(=O)O.
What is the InChIKey of (2R)-2-[[2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carbonyl]amino]propanoic acid?
The InChIKey is SIFKFUBAGMELIQ-DYVFJYSZSA-N. The full InChI is InChI=1S/C22H20N2O5S/c1-13(21(26)27)24-20(25)19-12-23-22(30-19)28-16-8-10-18-15(11-16)7-9-17(29-18)14-5-3-2-4-6-14/h2-6,8,10-13,17H,7,9H2,1H3,(H,24,25)(H,26,27)/t13-,17+/m1/s1.
What are the key properties of (2R)-2-[[2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carbonyl]amino]propanoic acid?
(2R)-2-[[2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carbonyl]amino]propanoic acid has a molecular weight of 424.48 g/mol, XLogP of 4.20, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carbonyl]amino]propanoic acid is sourced from PubChem (CID 71292751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).