(2S)-3-(1H-indol-3-yl)-2-[[2-[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]acetyl]amino]propanoic acid

C25H25N3O3S — CID 29148564

IUPAC(2S)-3-(1H-indol-3-yl)-2-[[2-[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]acetyl]amino]propanoic acid
SMILESCC(C)c1ccc(-c2nc(CC(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)cs2)cc1
InChIInChI=1S/C25H25N3O3S/c1-15(2)16-7-9-17(10-8-16)24-27-19(14-32-24)12-23(29)28-22(25(30)31)11-18-13-26-21-6-4-3-5-20(18)21/h3-10,13-15,22,26H,11-12H2,1-2H3,(H,28,29)(H,30,31)/t22-/m0/s1
InChIKeyUNSNHLHMJSQMSO-QFIPXVFZSA-N
MW447.56 g/mol
LogP4.77
Rot. Bonds8

About (2S)-3-(1H-indol-3-yl)-2-[[2-[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]acetyl]amino]propanoic acid

(2S)-3-(1H-indol-3-yl)-2-[[2-[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]acetyl]amino]propanoic acid (PubChem CID 29148564) has the molecular formula C25H25N3O3S and a molecular weight of 447.56 g/mol. Its IUPAC name is (2S)-3-(1H-indol-3-yl)-2-[[2-[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]acetyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-(1H-indol-3-yl)-2-[[2-[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]acetyl]amino]propanoic acid
PubChem CID29148564
Molecular FormulaC25H25N3O3S
Molecular Weight447.56 g/mol
Exact Mass447.16
IUPAC Name(2S)-3-(1H-indol-3-yl)-2-[[2-[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]acetyl]amino]propanoic acid
SMILESCC(C)c1ccc(-c2nc(CC(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)cs2)cc1
InChIInChI=1S/C25H25N3O3S/c1-15(2)16-7-9-17(10-8-16)24-27-19(14-32-24)12-23(29)28-22(25(30)31)11-18-13-26-21-6-4-3-5-20(18)21/h3-10,13-15,22,26H,11-12H2,1-2H3,(H,28,29)(H,30,31)/t22-/m0/s1
InChIKeyUNSNHLHMJSQMSO-QFIPXVFZSA-N
XLogP4.77
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.56
LogP ≤ 54.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-3-(1H-indol-3-yl)-2-[(2-phenyl-1,3-thiazol-4-yl)methylcarbamoylamino]propanoic acid
CID 51519434
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CID 91089934
3-(1H-indol-3-yl)-2-[[2-(3-propan-2-ylphenoxy)acetyl]amino]propanoic acid
CID 53263905
(2S)-2-[[2-[2-(3-chlorophenyl)-1,3-thiazol-4-yl]acetyl]amino]-3-phenylpropanoic acid
CID 45492023
3-(1H-indol-3-yl)-2-(2-methylpropanoylamino)propanoic acid
CID 582733
N-(1H-indol-3-ylmethyl)-3-(2-phenyl-1,3-thiazol-4-yl)propanamide
CID 110406906
3-(1H-indol-3-yl)-2-[(5-phenyl-1,2-oxazol-3-yl)methylcarbamoylamino]propanoic acid
CID 45332027
2-[[2-(2,6-dichlorophenyl)acetyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 19785881
(2S)-3-(1H-indol-3-yl)-2-[(2-propan-2-yloxyacetyl)amino]propanoic acid
CID 59096141
5-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-2-(methylamino)-5-oxopentanoic acid
CID 85064207
(2S)-3-(1H-indol-3-yl)-2-[[2-(propanoylamino)acetyl]amino]propanoic acid
CID 110187482
2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-N-[2-(1H-indol-3-yl)-2-phenylethyl]acetamide
CID 42895093

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(1H-indol-3-yl)-2-[[2-[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]acetyl]amino]propanoic acid?
The IUPAC name of (2S)-3-(1H-indol-3-yl)-2-[[2-[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]acetyl]amino]propanoic acid (CID 29148564) is (2S)-3-(1H-indol-3-yl)-2-[[2-[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]acetyl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-(1H-indol-3-yl)-2-[[2-[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]acetyl]amino]propanoic acid?
The canonical SMILES for (2S)-3-(1H-indol-3-yl)-2-[[2-[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]acetyl]amino]propanoic acid is CC(C)c1ccc(-c2nc(CC(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)cs2)cc1.
What is the InChIKey of (2S)-3-(1H-indol-3-yl)-2-[[2-[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]acetyl]amino]propanoic acid?
The InChIKey is UNSNHLHMJSQMSO-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H25N3O3S/c1-15(2)16-7-9-17(10-8-16)24-27-19(14-32-24)12-23(29)28-22(25(30)31)11-18-13-26-21-6-4-3-5-20(18)21/h3-10,13-15,22,26H,11-12H2,1-2H3,(H,28,29)(H,30,31)/t22-/m0/s1.
What are the key properties of (2S)-3-(1H-indol-3-yl)-2-[[2-[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]acetyl]amino]propanoic acid?
(2S)-3-(1H-indol-3-yl)-2-[[2-[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]acetyl]amino]propanoic acid has a molecular weight of 447.56 g/mol, XLogP of 4.77, 8 rotatable bonds, 3 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-[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]acetyl]amino]propanoic acid is sourced from PubChem (CID 29148564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).