tert-butyl (2S)-2-amino-3-[[4-[(Z)-C-ethoxycarbonyl-N-propan-2-yloxycarbonimidoyl]-1,3-thiazol-2-yl]amino]-2-methyl-3-oxopropanoate

C18H28N4O6S — CID 139907960

IUPACtert-butyl (2S)-2-amino-3-[[4-[(Z)-C-ethoxycarbonyl-N-propan-2-yloxycarbonimidoyl]-1,3-thiazol-2-yl]amino]-2-methyl-3-oxopropanoate
SMILESCCOC(=O)/C(=N\OC(C)C)c1csc(NC(=O)[C@](C)(N)C(=O)OC(C)(C)C)n1
InChIInChI=1S/C18H28N4O6S/c1-8-26-13(23)12(22-28-10(2)3)11-9-29-16(20-11)21-14(24)18(7,19)15(25)27-17(4,5)6/h9-10H,8,19H2,1-7H3,(H,20,21,24)/b22-12-/t18-/m0/s1
InChIKeyBNDOIQGSPMLEKC-AIRTYWKNSA-N
MW428.51 g/mol
LogP1.83
Rot. Bonds8

About tert-butyl (2S)-2-amino-3-[[4-[(Z)-C-ethoxycarbonyl-N-propan-2-yloxycarbonimidoyl]-1,3-thiazol-2-yl]amino]-2-methyl-3-oxopropanoate

tert-butyl (2S)-2-amino-3-[[4-[(Z)-C-ethoxycarbonyl-N-propan-2-yloxycarbonimidoyl]-1,3-thiazol-2-yl]amino]-2-methyl-3-oxopropanoate (PubChem CID 139907960) has the molecular formula C18H28N4O6S and a molecular weight of 428.51 g/mol. Its IUPAC name is tert-butyl (2S)-2-amino-3-[[4-[(Z)-C-ethoxycarbonyl-N-propan-2-yloxycarbonimidoyl]-1,3-thiazol-2-yl]amino]-2-methyl-3-oxopropanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-amino-3-[[4-[(Z)-C-ethoxycarbonyl-N-propan-2-yloxycarbonimidoyl]-1,3-thiazol-2-yl]amino]-2-methyl-3-oxopropanoate
PubChem CID139907960
Molecular FormulaC18H28N4O6S
Molecular Weight428.51 g/mol
Exact Mass428.17
IUPAC Nametert-butyl (2S)-2-amino-3-[[4-[(Z)-C-ethoxycarbonyl-N-propan-2-yloxycarbonimidoyl]-1,3-thiazol-2-yl]amino]-2-methyl-3-oxopropanoate
SMILESCCOC(=O)/C(=N\OC(C)C)c1csc(NC(=O)[C@](C)(N)C(=O)OC(C)(C)C)n1
InChIInChI=1S/C18H28N4O6S/c1-8-26-13(23)12(22-28-10(2)3)11-9-29-16(20-11)21-14(24)18(7,19)15(25)27-17(4,5)6/h9-10H,8,19H2,1-7H3,(H,20,21,24)/b22-12-/t18-/m0/s1
InChIKeyBNDOIQGSPMLEKC-AIRTYWKNSA-N
XLogP1.83
TPSA142.20 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.51
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[(2-methylpropan-2-yl)oxycarbonyloxyimino]-2-[2-(propan-2-yloxycarbonylamino)-1,3-thiazol-4-yl]acetate
CID 139694501
ethyl 2-methoxyimino-2-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-1,3-thiazol-4-yl]acetate
CID 142667304
ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-phenylmethoxyiminoacetate
CID 142485130
ethyl (2Z)-2-(1-bromoethoxyimino)-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetate
CID 88629408
ethyl (2Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxyimino]-2-[2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]acetate
CID 142485312
ethyl 2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetate
CID 3593442
ethyl (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(2-methylpropan-2-yl)oxyimino]acetate
CID 14865019
tert-butyl 2-(2-acetamido-1,3-thiazol-4-yl)-2-methoxyiminoacetate
CID 142637269
ethyl 2-methoxyimino-2-[2-[(3-methoxy-2-oxopropanoyl)amino]-1,3-thiazol-4-yl]acetate
CID 139755450
ethyl 2-[2-(2-methylbutan-2-yloxycarbonylamino)-1,3-thiazol-4-yl]-2-oxoacetate
CID 19978748
ethyl 2-diazo-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetate
CID 139631297
ethyl (2Z)-2-(2-formamido-1,3-thiazol-4-yl)-2-methoxyiminoacetate
CID 11118700

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-amino-3-[[4-[(Z)-C-ethoxycarbonyl-N-propan-2-yloxycarbonimidoyl]-1,3-thiazol-2-yl]amino]-2-methyl-3-oxopropanoate?
The IUPAC name of tert-butyl (2S)-2-amino-3-[[4-[(Z)-C-ethoxycarbonyl-N-propan-2-yloxycarbonimidoyl]-1,3-thiazol-2-yl]amino]-2-methyl-3-oxopropanoate (CID 139907960) is tert-butyl (2S)-2-amino-3-[[4-[(Z)-C-ethoxycarbonyl-N-propan-2-yloxycarbonimidoyl]-1,3-thiazol-2-yl]amino]-2-methyl-3-oxopropanoate.
What is the SMILES notation for tert-butyl (2S)-2-amino-3-[[4-[(Z)-C-ethoxycarbonyl-N-propan-2-yloxycarbonimidoyl]-1,3-thiazol-2-yl]amino]-2-methyl-3-oxopropanoate?
The canonical SMILES for tert-butyl (2S)-2-amino-3-[[4-[(Z)-C-ethoxycarbonyl-N-propan-2-yloxycarbonimidoyl]-1,3-thiazol-2-yl]amino]-2-methyl-3-oxopropanoate is CCOC(=O)/C(=N\OC(C)C)c1csc(NC(=O)[C@](C)(N)C(=O)OC(C)(C)C)n1.
What is the InChIKey of tert-butyl (2S)-2-amino-3-[[4-[(Z)-C-ethoxycarbonyl-N-propan-2-yloxycarbonimidoyl]-1,3-thiazol-2-yl]amino]-2-methyl-3-oxopropanoate?
The InChIKey is BNDOIQGSPMLEKC-AIRTYWKNSA-N. The full InChI is InChI=1S/C18H28N4O6S/c1-8-26-13(23)12(22-28-10(2)3)11-9-29-16(20-11)21-14(24)18(7,19)15(25)27-17(4,5)6/h9-10H,8,19H2,1-7H3,(H,20,21,24)/b22-12-/t18-/m0/s1.
What are the key properties of tert-butyl (2S)-2-amino-3-[[4-[(Z)-C-ethoxycarbonyl-N-propan-2-yloxycarbonimidoyl]-1,3-thiazol-2-yl]amino]-2-methyl-3-oxopropanoate?
tert-butyl (2S)-2-amino-3-[[4-[(Z)-C-ethoxycarbonyl-N-propan-2-yloxycarbonimidoyl]-1,3-thiazol-2-yl]amino]-2-methyl-3-oxopropanoate has a molecular weight of 428.51 g/mol, XLogP of 1.83, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-amino-3-[[4-[(Z)-C-ethoxycarbonyl-N-propan-2-yloxycarbonimidoyl]-1,3-thiazol-2-yl]amino]-2-methyl-3-oxopropanoate is sourced from PubChem (CID 139907960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).