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

C16H21N3O6S — CID 137452606

IUPAC2-[[[3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]-3-oxopropanoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
SMILESCC(C)(C)OC(=O)NC1(C(=O)CC(=O)NCc2nc(C(=O)O)cs2)CC1
InChIInChI=1S/C16H21N3O6S/c1-15(2,3)25-14(24)19-16(4-5-16)10(20)6-11(21)17-7-12-18-9(8-26-12)13(22)23/h8H,4-7H2,1-3H3,(H,17,21)(H,19,24)(H,22,23)
InChIKeyCKQSMIULLNMOBQ-UHFFFAOYSA-N
MW383.43 g/mol
LogP1.47
Rot. Bonds7

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

2-[[[3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]-3-oxopropanoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 137452606) has the molecular formula C16H21N3O6S and a molecular weight of 383.43 g/mol. Its IUPAC name is 2-[[[3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]-3-oxopropanoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[[[3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]-3-oxopropanoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
PubChem CID137452606
Molecular FormulaC16H21N3O6S
Molecular Weight383.43 g/mol
Exact Mass383.12
IUPAC Name2-[[[3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]-3-oxopropanoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
SMILESCC(C)(C)OC(=O)NC1(C(=O)CC(=O)NCc2nc(C(=O)O)cs2)CC1
InChIInChI=1S/C16H21N3O6S/c1-15(2,3)25-14(24)19-16(4-5-16)10(20)6-11(21)17-7-12-18-9(8-26-12)13(22)23/h8H,4-7H2,1-3H3,(H,17,21)(H,19,24)(H,22,23)
InChIKeyCKQSMIULLNMOBQ-UHFFFAOYSA-N
XLogP1.47
TPSA134.69 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.43
LogP ≤ 51.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-[[[3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]-3-oxopropanoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[[[3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]-3-oxopropanoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid (CID 137452606) is 2-[[[3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]-3-oxopropanoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[[[3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]-3-oxopropanoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[[[3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]-3-oxopropanoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid is CC(C)(C)OC(=O)NC1(C(=O)CC(=O)NCc2nc(C(=O)O)cs2)CC1.
What is the InChIKey of 2-[[[3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]-3-oxopropanoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is CKQSMIULLNMOBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O6S/c1-15(2,3)25-14(24)19-16(4-5-16)10(20)6-11(21)17-7-12-18-9(8-26-12)13(22)23/h8H,4-7H2,1-3H3,(H,17,21)(H,19,24)(H,22,23).
What are the key properties of 2-[[[3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]-3-oxopropanoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid?
2-[[[3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]-3-oxopropanoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 383.43 g/mol, XLogP of 1.47, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]-3-oxopropanoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 137452606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).