2-[2-[[[3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid

C19H22N4O6S2 — CID 137452569

IUPAC2-[2-[[[3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid
SMILESCC(C)(C)OC(=O)NC1(C(=O)CC(=O)NCc2nc(-c3nc(C(=O)O)cs3)cs2)CC1
InChIInChI=1S/C19H22N4O6S2/c1-18(2,3)29-17(28)23-19(4-5-19)12(24)6-13(25)20-7-14-21-10(8-30-14)15-22-11(9-31-15)16(26)27/h8-9H,4-7H2,1-3H3,(H,20,25)(H,23,28)(H,26,27)
InChIKeyRTHXGGXFOPJMQR-UHFFFAOYSA-N
MW466.54 g/mol
LogP2.60
Rot. Bonds8

About 2-[2-[[[3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid

2-[2-[[[3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid (PubChem CID 137452569) has the molecular formula C19H22N4O6S2 and a molecular weight of 466.54 g/mol. Its IUPAC name is 2-[2-[[[3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[2-[[[3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid
PubChem CID137452569
Molecular FormulaC19H22N4O6S2
Molecular Weight466.54 g/mol
Exact Mass466.10
IUPAC Name2-[2-[[[3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid
SMILESCC(C)(C)OC(=O)NC1(C(=O)CC(=O)NCc2nc(-c3nc(C(=O)O)cs3)cs2)CC1
InChIInChI=1S/C19H22N4O6S2/c1-18(2,3)29-17(28)23-19(4-5-19)12(24)6-13(25)20-7-14-21-10(8-30-14)15-22-11(9-31-15)16(26)27/h8-9H,4-7H2,1-3H3,(H,20,25)(H,23,28)(H,26,27)
InChIKeyRTHXGGXFOPJMQR-UHFFFAOYSA-N
XLogP2.60
TPSA147.58 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.54
LogP ≤ 52.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[2-[[[3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[[3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[2-[[[3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid (CID 137452569) is 2-[2-[[[3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[2-[[[3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[2-[[[3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid is CC(C)(C)OC(=O)NC1(C(=O)CC(=O)NCc2nc(-c3nc(C(=O)O)cs3)cs2)CC1.
What is the InChIKey of 2-[2-[[[3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is RTHXGGXFOPJMQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O6S2/c1-18(2,3)29-17(28)23-19(4-5-19)12(24)6-13(25)20-7-14-21-10(8-30-14)15-22-11(9-31-15)16(26)27/h8-9H,4-7H2,1-3H3,(H,20,25)(H,23,28)(H,26,27).
What are the key properties of 2-[2-[[[3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid?
2-[2-[[[3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 466.54 g/mol, XLogP of 2.60, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[[3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 137452569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).