(2Z)-2-(1-butoxy-2-methyl-1-oxopropan-2-yl)oxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetic acid

C18H27N3O7S — CID 131977206

IUPAC(2Z)-2-(1-butoxy-2-methyl-1-oxopropan-2-yl)oxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetic acid
SMILESCCCCOC(=O)C(C)(C)O/N=C(\C(=O)O)c1csc(NC(=O)OC(C)(C)C)n1
InChIInChI=1S/C18H27N3O7S/c1-7-8-9-26-14(24)18(5,6)28-21-12(13(22)23)11-10-29-15(19-11)20-16(25)27-17(2,3)4/h10H,7-9H2,1-6H3,(H,22,23)(H,19,20,25)/b21-12-
InChIKeyVCCTYMMPYMVXSW-MTJSOVHGSA-N
MW429.50 g/mol
LogP3.42
Rot. Bonds9

About (2Z)-2-(1-butoxy-2-methyl-1-oxopropan-2-yl)oxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetic acid

(2Z)-2-(1-butoxy-2-methyl-1-oxopropan-2-yl)oxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetic acid (PubChem CID 131977206) has the molecular formula C18H27N3O7S and a molecular weight of 429.50 g/mol. Its IUPAC name is (2Z)-2-(1-butoxy-2-methyl-1-oxopropan-2-yl)oxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

Compound Name(2Z)-2-(1-butoxy-2-methyl-1-oxopropan-2-yl)oxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetic acid
PubChem CID131977206
Molecular FormulaC18H27N3O7S
Molecular Weight429.50 g/mol
Exact Mass429.16
IUPAC Name(2Z)-2-(1-butoxy-2-methyl-1-oxopropan-2-yl)oxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetic acid
SMILESCCCCOC(=O)C(C)(C)O/N=C(\C(=O)O)c1csc(NC(=O)OC(C)(C)C)n1
InChIInChI=1S/C18H27N3O7S/c1-7-8-9-26-14(24)18(5,6)28-21-12(13(22)23)11-10-29-15(19-11)20-16(25)27-17(2,3)4/h10H,7-9H2,1-6H3,(H,22,23)(H,19,20,25)/b21-12-
InChIKeyVCCTYMMPYMVXSW-MTJSOVHGSA-N
XLogP3.42
TPSA136.41 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.50
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2Z)-2-(1-butoxy-2-methyl-1-oxopropan-2-yl)oxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetic acid with MolForge

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Related Compounds

2-(1-methoxy-2-methyl-1-oxopropan-2-yl)oxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetic acid
CID 90693174
2-[2-methyl-1-oxo-1-(2-trimethylsilylethoxy)propan-2-yl]oxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid
CID 54448635
tert-butyl 2-[(Z)-[3-[(2S,3S)-2-(hydroxymethyl)-4-oxoazetidin-3-yl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxopropylidene]amino]oxy-2-methylpropanoate
CID 172952528
(2E)-2-[2-(ethoxycarbonylamino)-1,3-thiazol-4-yl]-2-methoxyiminoacetic acid
CID 22827748
(2Z)-2-methoxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetate
CID 19067212
(Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]pent-2-enoic acid
CID 10334852
(2E)-2-methoxyimino-2-[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-1,3-thiazol-4-yl]acetic acid
CID 10133855
tert-butyl N-[4-[(Z)-C-carbonochloridoyl-N-[1-hydroxy-2-methyl-1-[(2-methylpropan-2-yl)oxy]propan-2-yl]oxycarbonimidoyl]-1,3-thiazol-2-yl]carbamate
CID 155179392
ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-phenylmethoxyiminoacetate
CID 142485130
2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-[2-oxo-2-[2-(phenylmethoxycarbonylamino)ethylamino]ethoxy]iminoacetic acid
CID 135387440
2-methyl-2-[(Z)-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxo-2-[[(3S)-2-oxoazetidin-3-yl]amino]ethylidene]amino]oxypropanoic acid
CID 87512823
tert-butyl 2-[(Z)-[2-[[(2R,3S)-2-[[[(2S)-2-aminopropanoyl]amino]methyl]-4-oxoazetidin-3-yl]amino]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxy-2-methylpropanoate
CID 89255936

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-(1-butoxy-2-methyl-1-oxopropan-2-yl)oxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetic acid?
The IUPAC name of (2Z)-2-(1-butoxy-2-methyl-1-oxopropan-2-yl)oxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetic acid (CID 131977206) is (2Z)-2-(1-butoxy-2-methyl-1-oxopropan-2-yl)oxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetic acid.
What is the SMILES notation for (2Z)-2-(1-butoxy-2-methyl-1-oxopropan-2-yl)oxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetic acid?
The canonical SMILES for (2Z)-2-(1-butoxy-2-methyl-1-oxopropan-2-yl)oxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetic acid is CCCCOC(=O)C(C)(C)O/N=C(\C(=O)O)c1csc(NC(=O)OC(C)(C)C)n1.
What is the InChIKey of (2Z)-2-(1-butoxy-2-methyl-1-oxopropan-2-yl)oxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetic acid?
The InChIKey is VCCTYMMPYMVXSW-MTJSOVHGSA-N. The full InChI is InChI=1S/C18H27N3O7S/c1-7-8-9-26-14(24)18(5,6)28-21-12(13(22)23)11-10-29-15(19-11)20-16(25)27-17(2,3)4/h10H,7-9H2,1-6H3,(H,22,23)(H,19,20,25)/b21-12-.
What are the key properties of (2Z)-2-(1-butoxy-2-methyl-1-oxopropan-2-yl)oxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetic acid?
(2Z)-2-(1-butoxy-2-methyl-1-oxopropan-2-yl)oxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetic acid has a molecular weight of 429.50 g/mol, XLogP of 3.42, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-(1-butoxy-2-methyl-1-oxopropan-2-yl)oxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 131977206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).