2-[2-[[3-[4-methyl-N-(2-methylpropoxy)anilino]-3-oxopropanoyl]amino]-5-methylsulfonyl-1,3-thiazol-4-yl]acetic acid

C20H25N3O7S2 — CID 87231434

IUPAC2-[2-[[3-[4-methyl-N-(2-methylpropoxy)anilino]-3-oxopropanoyl]amino]-5-methylsulfonyl-1,3-thiazol-4-yl]acetic acid
SMILESCc1ccc(N(OCC(C)C)C(=O)CC(=O)Nc2nc(CC(=O)O)c(S(C)(=O)=O)s2)cc1
InChIInChI=1S/C20H25N3O7S2/c1-12(2)11-30-23(14-7-5-13(3)6-8-14)17(25)10-16(24)22-20-21-15(9-18(26)27)19(31-20)32(4,28)29/h5-8,12H,9-11H2,1-4H3,(H,26,27)(H,21,22,24)
InChIKeyYFJKTYJRZFKQPN-UHFFFAOYSA-N
MW483.57 g/mol
LogP2.43
Rot. Bonds10

About 2-[2-[[3-[4-methyl-N-(2-methylpropoxy)anilino]-3-oxopropanoyl]amino]-5-methylsulfonyl-1,3-thiazol-4-yl]acetic acid

2-[2-[[3-[4-methyl-N-(2-methylpropoxy)anilino]-3-oxopropanoyl]amino]-5-methylsulfonyl-1,3-thiazol-4-yl]acetic acid (PubChem CID 87231434) has the molecular formula C20H25N3O7S2 and a molecular weight of 483.57 g/mol. Its IUPAC name is 2-[2-[[3-[4-methyl-N-(2-methylpropoxy)anilino]-3-oxopropanoyl]amino]-5-methylsulfonyl-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[[3-[4-methyl-N-(2-methylpropoxy)anilino]-3-oxopropanoyl]amino]-5-methylsulfonyl-1,3-thiazol-4-yl]acetic acid
PubChem CID87231434
Molecular FormulaC20H25N3O7S2
Molecular Weight483.57 g/mol
Exact Mass483.11
IUPAC Name2-[2-[[3-[4-methyl-N-(2-methylpropoxy)anilino]-3-oxopropanoyl]amino]-5-methylsulfonyl-1,3-thiazol-4-yl]acetic acid
SMILESCc1ccc(N(OCC(C)C)C(=O)CC(=O)Nc2nc(CC(=O)O)c(S(C)(=O)=O)s2)cc1
InChIInChI=1S/C20H25N3O7S2/c1-12(2)11-30-23(14-7-5-13(3)6-8-14)17(25)10-16(24)22-20-21-15(9-18(26)27)19(31-20)32(4,28)29/h5-8,12H,9-11H2,1-4H3,(H,26,27)(H,21,22,24)
InChIKeyYFJKTYJRZFKQPN-UHFFFAOYSA-N
XLogP2.43
TPSA142.97 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.57
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[2-[[3-[4-methyl-N-(2-methylpropoxy)anilino]-3-oxopropanoyl]amino]-1,3-thiazol-4-yl]acetic acid
CID 87231046
2-[2-[[2-[2-(2-methylpropoxy)anilino]-2-oxoacetyl]amino]-5-methylsulfonyl-1,3-thiazol-4-yl]acetic acid
CID 87230860
2-[2-[[3-[4-fluoro-2-(2-methoxyphenoxy)anilino]-3-oxopropanoyl]amino]-5-methylsulfonyl-1,3-thiazol-4-yl]acetic acid
CID 87229934
N'-[4-(methanesulfonamidomethyl)-5-methylsulfonyl-1,3-thiazol-2-yl]-N-[2-(2-methylpropoxy)phenyl]propanediamide
CID 87230284
2-[5-chloro-2-[[2-(4-cyclopropylsulfonylphenyl)-2-(4-methylphenoxy)acetyl]amino]-1,3-thiazol-4-yl]acetic acid
CID 87570412
2-[5-chloro-2-[[3-[2-(cyclopentanecarbonyl)-4-methylanilino]-3-oxopropanoyl]amino]-1,3-thiazol-4-yl]acetic acid
CID 87231042
2-[5-(1H-imidazol-2-ylsulfanyl)-2-[[3-[2-(2-methylpropoxy)anilino]-3-oxopropanoyl]amino]-1,3-thiazol-4-yl]acetic acid;N'-[4-(methanesulfonamidomethyl)-1,3-thiazol-2-yl]-N-[2-(2-methylpropoxy)phenyl]propanediamide
CID 160793128
4-methyl-2-(3-methylbutanoylamino)-1,3-thiazole-5-sulfonyl chloride
CID 63947443
2-methylpropyl 5-methyl-2-[[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetyl]amino]-1,3-thiazole-4-carboxylate
CID 2075865
2-[2-[[4-methyl-2-(2-methylpropoxy)phenyl]carbamoylamino]-1,3-thiazol-4-yl]acetic acid
CID 59732755
2-[2-[[2-(cyclopentanecarbonyl)-4-(dimethylamino)phenyl]carbamoylamino]-5-pyridin-2-ylsulfonyl-1,3-thiazol-4-yl]acetic acid
CID 87229881
2-methylpropyl 4-methyl-2-[[2-(5-methyl-1-benzofuran-3-yl)acetyl]amino]-1,3-thiazole-5-carboxylate
CID 18861142

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[3-[4-methyl-N-(2-methylpropoxy)anilino]-3-oxopropanoyl]amino]-5-methylsulfonyl-1,3-thiazol-4-yl]acetic acid?
The IUPAC name of 2-[2-[[3-[4-methyl-N-(2-methylpropoxy)anilino]-3-oxopropanoyl]amino]-5-methylsulfonyl-1,3-thiazol-4-yl]acetic acid (CID 87231434) is 2-[2-[[3-[4-methyl-N-(2-methylpropoxy)anilino]-3-oxopropanoyl]amino]-5-methylsulfonyl-1,3-thiazol-4-yl]acetic acid.
What is the SMILES notation for 2-[2-[[3-[4-methyl-N-(2-methylpropoxy)anilino]-3-oxopropanoyl]amino]-5-methylsulfonyl-1,3-thiazol-4-yl]acetic acid?
The canonical SMILES for 2-[2-[[3-[4-methyl-N-(2-methylpropoxy)anilino]-3-oxopropanoyl]amino]-5-methylsulfonyl-1,3-thiazol-4-yl]acetic acid is Cc1ccc(N(OCC(C)C)C(=O)CC(=O)Nc2nc(CC(=O)O)c(S(C)(=O)=O)s2)cc1.
What is the InChIKey of 2-[2-[[3-[4-methyl-N-(2-methylpropoxy)anilino]-3-oxopropanoyl]amino]-5-methylsulfonyl-1,3-thiazol-4-yl]acetic acid?
The InChIKey is YFJKTYJRZFKQPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O7S2/c1-12(2)11-30-23(14-7-5-13(3)6-8-14)17(25)10-16(24)22-20-21-15(9-18(26)27)19(31-20)32(4,28)29/h5-8,12H,9-11H2,1-4H3,(H,26,27)(H,21,22,24).
What are the key properties of 2-[2-[[3-[4-methyl-N-(2-methylpropoxy)anilino]-3-oxopropanoyl]amino]-5-methylsulfonyl-1,3-thiazol-4-yl]acetic acid?
2-[2-[[3-[4-methyl-N-(2-methylpropoxy)anilino]-3-oxopropanoyl]amino]-5-methylsulfonyl-1,3-thiazol-4-yl]acetic acid has a molecular weight of 483.57 g/mol, XLogP of 2.43, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[3-[4-methyl-N-(2-methylpropoxy)anilino]-3-oxopropanoyl]amino]-5-methylsulfonyl-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 87231434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).