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

C20H24N4O6S2 — CID 137452597

IUPAC2-[2-[[methyl-[3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid
SMILESCN(Cc1nc(-c2nc(C(=O)O)cs2)cs1)C(=O)CC(=O)C1(NC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C20H24N4O6S2/c1-19(2,3)30-18(29)23-20(5-6-20)13(25)7-15(26)24(4)8-14-21-11(9-31-14)16-22-12(10-32-16)17(27)28/h9-10H,5-8H2,1-4H3,(H,23,29)(H,27,28)
InChIKeyZDQQMGKROLZNLH-UHFFFAOYSA-N
MW480.57 g/mol
LogP2.94
Rot. Bonds8

About 2-[2-[[methyl-[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-[[methyl-[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 137452597) has the molecular formula C20H24N4O6S2 and a molecular weight of 480.57 g/mol. Its IUPAC name is 2-[2-[[methyl-[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-[[methyl-[3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid
PubChem CID137452597
Molecular FormulaC20H24N4O6S2
Molecular Weight480.57 g/mol
Exact Mass480.11
IUPAC Name2-[2-[[methyl-[3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid
SMILESCN(Cc1nc(-c2nc(C(=O)O)cs2)cs1)C(=O)CC(=O)C1(NC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C20H24N4O6S2/c1-19(2,3)30-18(29)23-20(5-6-20)13(25)7-15(26)24(4)8-14-21-11(9-31-14)16-22-12(10-32-16)17(27)28/h9-10H,5-8H2,1-4H3,(H,23,29)(H,27,28)
InChIKeyZDQQMGKROLZNLH-UHFFFAOYSA-N
XLogP2.94
TPSA138.79 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.57
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[methyl-[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-[[methyl-[3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid (CID 137452597) is 2-[2-[[methyl-[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-[[methyl-[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-[[methyl-[3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid is CN(Cc1nc(-c2nc(C(=O)O)cs2)cs1)C(=O)CC(=O)C1(NC(=O)OC(C)(C)C)CC1.
What is the InChIKey of 2-[2-[[methyl-[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 ZDQQMGKROLZNLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O6S2/c1-19(2,3)30-18(29)23-20(5-6-20)13(25)7-15(26)24(4)8-14-21-11(9-31-14)16-22-12(10-32-16)17(27)28/h9-10H,5-8H2,1-4H3,(H,23,29)(H,27,28).
What are the key properties of 2-[2-[[methyl-[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-[[methyl-[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 480.57 g/mol, XLogP of 2.94, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[methyl-[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 137452597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).