2-(1H-indol-5-ylmethyl)-3-[[4-(3-methoxyphenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]propanoic acid

C25H27N3O3S — CID 156849440

IUPAC2-(1H-indol-5-ylmethyl)-3-[[4-(3-methoxyphenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]propanoic acid
SMILESCOc1cccc(-c2nc(NCC(Cc3ccc4[nH]ccc4c3)C(=O)O)sc2C(C)C)c1
InChIInChI=1S/C25H27N3O3S/c1-15(2)23-22(18-5-4-6-20(13-18)31-3)28-25(32-23)27-14-19(24(29)30)12-16-7-8-21-17(11-16)9-10-26-21/h4-11,13,15,19,26H,12,14H2,1-3H3,(H,27,28)(H,29,30)
InChIKeyQGHWDVFHZZKEOH-UHFFFAOYSA-N
MW449.58 g/mol
LogP5.78
Rot. Bonds9

About 2-(1H-indol-5-ylmethyl)-3-[[4-(3-methoxyphenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]propanoic acid

2-(1H-indol-5-ylmethyl)-3-[[4-(3-methoxyphenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]propanoic acid (PubChem CID 156849440) has the molecular formula C25H27N3O3S and a molecular weight of 449.58 g/mol. Its IUPAC name is 2-(1H-indol-5-ylmethyl)-3-[[4-(3-methoxyphenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]propanoic acid.

Molecular Properties

Compound Name2-(1H-indol-5-ylmethyl)-3-[[4-(3-methoxyphenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]propanoic acid
PubChem CID156849440
Molecular FormulaC25H27N3O3S
Molecular Weight449.58 g/mol
Exact Mass449.18
IUPAC Name2-(1H-indol-5-ylmethyl)-3-[[4-(3-methoxyphenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]propanoic acid
SMILESCOc1cccc(-c2nc(NCC(Cc3ccc4[nH]ccc4c3)C(=O)O)sc2C(C)C)c1
InChIInChI=1S/C25H27N3O3S/c1-15(2)23-22(18-5-4-6-20(13-18)31-3)28-25(32-23)27-14-19(24(29)30)12-16-7-8-21-17(11-16)9-10-26-21/h4-11,13,15,19,26H,12,14H2,1-3H3,(H,27,28)(H,29,30)
InChIKeyQGHWDVFHZZKEOH-UHFFFAOYSA-N
XLogP5.78
TPSA87.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.58
LogP ≤ 55.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(1H-indol-5-ylmethyl)-3-[[4-(3-methoxyphenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]propanoic acid?
The IUPAC name of 2-(1H-indol-5-ylmethyl)-3-[[4-(3-methoxyphenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]propanoic acid (CID 156849440) is 2-(1H-indol-5-ylmethyl)-3-[[4-(3-methoxyphenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]propanoic acid.
What is the SMILES notation for 2-(1H-indol-5-ylmethyl)-3-[[4-(3-methoxyphenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]propanoic acid?
The canonical SMILES for 2-(1H-indol-5-ylmethyl)-3-[[4-(3-methoxyphenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]propanoic acid is COc1cccc(-c2nc(NCC(Cc3ccc4[nH]ccc4c3)C(=O)O)sc2C(C)C)c1.
What is the InChIKey of 2-(1H-indol-5-ylmethyl)-3-[[4-(3-methoxyphenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]propanoic acid?
The InChIKey is QGHWDVFHZZKEOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O3S/c1-15(2)23-22(18-5-4-6-20(13-18)31-3)28-25(32-23)27-14-19(24(29)30)12-16-7-8-21-17(11-16)9-10-26-21/h4-11,13,15,19,26H,12,14H2,1-3H3,(H,27,28)(H,29,30).
What are the key properties of 2-(1H-indol-5-ylmethyl)-3-[[4-(3-methoxyphenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]propanoic acid?
2-(1H-indol-5-ylmethyl)-3-[[4-(3-methoxyphenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]propanoic acid has a molecular weight of 449.58 g/mol, XLogP of 5.78, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-indol-5-ylmethyl)-3-[[4-(3-methoxyphenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]propanoic acid is sourced from PubChem (CID 156849440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).