(2S)-3-methyl-2-[[4-[3-(1,2,4-triazol-1-yl)-4-(3,4,5-trimethoxybenzoyl)phenyl]-1,3-thiazol-2-yl]amino]butanoic acid

C26H27N5O6S — CID 46937379

IUPAC(2S)-3-methyl-2-[[4-[3-(1,2,4-triazol-1-yl)-4-(3,4,5-trimethoxybenzoyl)phenyl]-1,3-thiazol-2-yl]amino]butanoic acid
SMILESCOc1cc(C(=O)c2ccc(-c3csc(N[C@H](C(=O)O)C(C)C)n3)cc2-n2cncn2)cc(OC)c1OC
InChIInChI=1S/C26H27N5O6S/c1-14(2)22(25(33)34)30-26-29-18(11-38-26)15-6-7-17(19(8-15)31-13-27-12-28-31)23(32)16-9-20(35-3)24(37-5)21(10-16)36-4/h6-14,22H,1-5H3,(H,29,30)(H,33,34)/t22-/m0/s1
InChIKeyIKRQDGVMVDRBCC-QFIPXVFZSA-N
MW537.60 g/mol
LogP4.17
Rot. Bonds11

About (2S)-3-methyl-2-[[4-[3-(1,2,4-triazol-1-yl)-4-(3,4,5-trimethoxybenzoyl)phenyl]-1,3-thiazol-2-yl]amino]butanoic acid

(2S)-3-methyl-2-[[4-[3-(1,2,4-triazol-1-yl)-4-(3,4,5-trimethoxybenzoyl)phenyl]-1,3-thiazol-2-yl]amino]butanoic acid (PubChem CID 46937379) has the molecular formula C26H27N5O6S and a molecular weight of 537.60 g/mol. Its IUPAC name is (2S)-3-methyl-2-[[4-[3-(1,2,4-triazol-1-yl)-4-(3,4,5-trimethoxybenzoyl)phenyl]-1,3-thiazol-2-yl]amino]butanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-[[4-[3-(1,2,4-triazol-1-yl)-4-(3,4,5-trimethoxybenzoyl)phenyl]-1,3-thiazol-2-yl]amino]butanoic acid
PubChem CID46937379
Molecular FormulaC26H27N5O6S
Molecular Weight537.60 g/mol
Exact Mass537.17
IUPAC Name(2S)-3-methyl-2-[[4-[3-(1,2,4-triazol-1-yl)-4-(3,4,5-trimethoxybenzoyl)phenyl]-1,3-thiazol-2-yl]amino]butanoic acid
SMILESCOc1cc(C(=O)c2ccc(-c3csc(N[C@H](C(=O)O)C(C)C)n3)cc2-n2cncn2)cc(OC)c1OC
InChIInChI=1S/C26H27N5O6S/c1-14(2)22(25(33)34)30-26-29-18(11-38-26)15-6-7-17(19(8-15)31-13-27-12-28-31)23(32)16-9-20(35-3)24(37-5)21(10-16)36-4/h6-14,22H,1-5H3,(H,29,30)(H,33,34)/t22-/m0/s1
InChIKeyIKRQDGVMVDRBCC-QFIPXVFZSA-N
XLogP4.17
TPSA137.69 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.60
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Related Compounds

[4-(2-methyl-1,3-thiazol-4-yl)-2-(1,2,4-triazol-1-yl)phenyl]-(3,4,5-trimethoxyphenyl)methanone
CID 46929540
[4-(2-amino-1,3-thiazol-4-yl)-2-(1,2,4-triazol-1-yl)phenyl]-(3,4,5-trimethoxyphenyl)methanone
CID 46929538
2-amino-3-methyl-N-[4-[3-(1,2,4-triazol-1-yl)-4-(3,4,5-trimethoxybenzoyl)phenyl]-1,3-thiazol-2-yl]but-2-enamide
CID 163444408
2-amino-3-cyclohexyl-N-[4-[3-(1,2,4-triazol-1-yl)-4-(3,4,5-trimethoxybenzoyl)phenyl]-1,3-thiazol-2-yl]propanamide
CID 74963332
[4-(1,3-thiazol-5-yl)-2-(1,2,4-triazol-1-yl)phenyl]-(3,4,5-trimethoxyphenyl)methanone
CID 46929638
[5-(1,3-thiazol-2-yl)-2-(1,2,4-triazol-1-yl)phenyl]-(3,4,5-trimethoxyphenyl)methanone
CID 46929432
N-[5-[3-(1,2,4-triazol-1-yl)phenyl]-2-(3,4,5-trimethoxybenzoyl)phenyl]acetamide
CID 66987753
3,4,5-trimethoxy-N-[4-(4-methylsulfanylphenyl)-1,3-thiazol-2-yl]benzamide
CID 8916252
N-[4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-yl]pyridine-4-carboxamide
CID 88901622
2-oxo-2-[[4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-yl]amino]acetic acid
CID 13177608
N-[4-(1-acetyl-2,3-dihydroindol-5-yl)-1,3-thiazol-2-yl]-3,4,5-trimethoxybenzamide
CID 1458222
3,4,5-trimethoxy-N-[4-(4-propylphenyl)-1,3-thiazol-2-yl]benzamide
CID 3917091

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[[4-[3-(1,2,4-triazol-1-yl)-4-(3,4,5-trimethoxybenzoyl)phenyl]-1,3-thiazol-2-yl]amino]butanoic acid?
The IUPAC name of (2S)-3-methyl-2-[[4-[3-(1,2,4-triazol-1-yl)-4-(3,4,5-trimethoxybenzoyl)phenyl]-1,3-thiazol-2-yl]amino]butanoic acid (CID 46937379) is (2S)-3-methyl-2-[[4-[3-(1,2,4-triazol-1-yl)-4-(3,4,5-trimethoxybenzoyl)phenyl]-1,3-thiazol-2-yl]amino]butanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-[[4-[3-(1,2,4-triazol-1-yl)-4-(3,4,5-trimethoxybenzoyl)phenyl]-1,3-thiazol-2-yl]amino]butanoic acid?
The canonical SMILES for (2S)-3-methyl-2-[[4-[3-(1,2,4-triazol-1-yl)-4-(3,4,5-trimethoxybenzoyl)phenyl]-1,3-thiazol-2-yl]amino]butanoic acid is COc1cc(C(=O)c2ccc(-c3csc(N[C@H](C(=O)O)C(C)C)n3)cc2-n2cncn2)cc(OC)c1OC.
What is the InChIKey of (2S)-3-methyl-2-[[4-[3-(1,2,4-triazol-1-yl)-4-(3,4,5-trimethoxybenzoyl)phenyl]-1,3-thiazol-2-yl]amino]butanoic acid?
The InChIKey is IKRQDGVMVDRBCC-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H27N5O6S/c1-14(2)22(25(33)34)30-26-29-18(11-38-26)15-6-7-17(19(8-15)31-13-27-12-28-31)23(32)16-9-20(35-3)24(37-5)21(10-16)36-4/h6-14,22H,1-5H3,(H,29,30)(H,33,34)/t22-/m0/s1.
What are the key properties of (2S)-3-methyl-2-[[4-[3-(1,2,4-triazol-1-yl)-4-(3,4,5-trimethoxybenzoyl)phenyl]-1,3-thiazol-2-yl]amino]butanoic acid?
(2S)-3-methyl-2-[[4-[3-(1,2,4-triazol-1-yl)-4-(3,4,5-trimethoxybenzoyl)phenyl]-1,3-thiazol-2-yl]amino]butanoic acid has a molecular weight of 537.60 g/mol, XLogP of 4.17, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[[4-[3-(1,2,4-triazol-1-yl)-4-(3,4,5-trimethoxybenzoyl)phenyl]-1,3-thiazol-2-yl]amino]butanoic acid is sourced from PubChem (CID 46937379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).