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

C18H21N3O7S2 — CID 87230860

IUPAC2-[2-[[2-[2-(2-methylpropoxy)anilino]-2-oxoacetyl]amino]-5-methylsulfonyl-1,3-thiazol-4-yl]acetic acid
SMILESCC(C)COc1ccccc1NC(=O)C(=O)Nc1nc(CC(=O)O)c(S(C)(=O)=O)s1
InChIInChI=1S/C18H21N3O7S2/c1-10(2)9-28-13-7-5-4-6-11(13)19-15(24)16(25)21-18-20-12(8-14(22)23)17(29-18)30(3,26)27/h4-7,10H,8-9H2,1-3H3,(H,19,24)(H,22,23)(H,20,21,25)
InChIKeyNYYUUMJCSBMRFI-UHFFFAOYSA-N
MW455.51 g/mol
LogP1.79
Rot. Bonds8

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

2-[2-[[2-[2-(2-methylpropoxy)anilino]-2-oxoacetyl]amino]-5-methylsulfonyl-1,3-thiazol-4-yl]acetic acid (PubChem CID 87230860) has the molecular formula C18H21N3O7S2 and a molecular weight of 455.51 g/mol. Its IUPAC name is 2-[2-[[2-[2-(2-methylpropoxy)anilino]-2-oxoacetyl]amino]-5-methylsulfonyl-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[[2-[2-(2-methylpropoxy)anilino]-2-oxoacetyl]amino]-5-methylsulfonyl-1,3-thiazol-4-yl]acetic acid
PubChem CID87230860
Molecular FormulaC18H21N3O7S2
Molecular Weight455.51 g/mol
Exact Mass455.08
IUPAC Name2-[2-[[2-[2-(2-methylpropoxy)anilino]-2-oxoacetyl]amino]-5-methylsulfonyl-1,3-thiazol-4-yl]acetic acid
SMILESCC(C)COc1ccccc1NC(=O)C(=O)Nc1nc(CC(=O)O)c(S(C)(=O)=O)s1
InChIInChI=1S/C18H21N3O7S2/c1-10(2)9-28-13-7-5-4-6-11(13)19-15(24)16(25)21-18-20-12(8-14(22)23)17(29-18)30(3,26)27/h4-7,10H,8-9H2,1-3H3,(H,19,24)(H,22,23)(H,20,21,25)
InChIKeyNYYUUMJCSBMRFI-UHFFFAOYSA-N
XLogP1.79
TPSA151.76 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.51
LogP ≤ 51.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

N'-[4-(methanesulfonamidomethyl)-5-methylsulfonyl-1,3-thiazol-2-yl]-N-[2-(2-methylpropoxy)phenyl]propanediamide
CID 87230284
2-[2-[[3-[4-methyl-N-(2-methylpropoxy)anilino]-3-oxopropanoyl]amino]-5-methylsulfonyl-1,3-thiazol-4-yl]acetic acid
CID 87231434
2-[2-[[3-[4-fluoro-2-(2-methoxyphenoxy)anilino]-3-oxopropanoyl]amino]-5-methylsulfonyl-1,3-thiazol-4-yl]acetic acid
CID 87229934
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
N-[2-(2-methylpropoxy)phenyl]methanesulfonamide
CID 61062351
N,N'-bis[2-(2-methylpropoxy)phenyl]hexanediamide
CID 17074524
(2S)-2-amino-N-[2-(2-methylpropoxy)phenyl]propanamide
CID 93360503
2-amino-2-cyclopropyl-N-[2-(2-methylpropoxy)phenyl]propanamide
CID 60928638
N'-[4-[amino(methylsulfonyl)methyl]-5-chloro-1,3-thiazol-2-yl]-N-[4-fluoro-2-(2-methylpropoxy)phenyl]oxamide;N-[4-fluoro-2-(2-methylpropoxy)phenyl]-N'-[4-(methanesulfonamidomethyl)-5-methylsulfanyl-1,3-thiazol-2-yl]oxamide
CID 87417258
2-bromo-N-[2-(2-methylpropoxy)phenyl]butanamide
CID 55125784
N,N'-bis[2-(2-methylpropoxy)phenyl]nonanediamide
CID 17074526
N'-[4-(methanesulfonamidomethyl)-1,3-thiazol-2-yl]-N-[4-methyl-2-(2-methylpropoxy)phenyl]oxamide
CID 87230669

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-[2-(2-methylpropoxy)anilino]-2-oxoacetyl]amino]-5-methylsulfonyl-1,3-thiazol-4-yl]acetic acid?
The IUPAC name of 2-[2-[[2-[2-(2-methylpropoxy)anilino]-2-oxoacetyl]amino]-5-methylsulfonyl-1,3-thiazol-4-yl]acetic acid (CID 87230860) is 2-[2-[[2-[2-(2-methylpropoxy)anilino]-2-oxoacetyl]amino]-5-methylsulfonyl-1,3-thiazol-4-yl]acetic acid.
What is the SMILES notation for 2-[2-[[2-[2-(2-methylpropoxy)anilino]-2-oxoacetyl]amino]-5-methylsulfonyl-1,3-thiazol-4-yl]acetic acid?
The canonical SMILES for 2-[2-[[2-[2-(2-methylpropoxy)anilino]-2-oxoacetyl]amino]-5-methylsulfonyl-1,3-thiazol-4-yl]acetic acid is CC(C)COc1ccccc1NC(=O)C(=O)Nc1nc(CC(=O)O)c(S(C)(=O)=O)s1.
What is the InChIKey of 2-[2-[[2-[2-(2-methylpropoxy)anilino]-2-oxoacetyl]amino]-5-methylsulfonyl-1,3-thiazol-4-yl]acetic acid?
The InChIKey is NYYUUMJCSBMRFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O7S2/c1-10(2)9-28-13-7-5-4-6-11(13)19-15(24)16(25)21-18-20-12(8-14(22)23)17(29-18)30(3,26)27/h4-7,10H,8-9H2,1-3H3,(H,19,24)(H,22,23)(H,20,21,25).
What are the key properties of 2-[2-[[2-[2-(2-methylpropoxy)anilino]-2-oxoacetyl]amino]-5-methylsulfonyl-1,3-thiazol-4-yl]acetic acid?
2-[2-[[2-[2-(2-methylpropoxy)anilino]-2-oxoacetyl]amino]-5-methylsulfonyl-1,3-thiazol-4-yl]acetic acid has a molecular weight of 455.51 g/mol, XLogP of 1.79, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[2-[2-(2-methylpropoxy)anilino]-2-oxoacetyl]amino]-5-methylsulfonyl-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 87230860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).