(2Z,3Z)-3-amino-3-carbamothioylimino-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyiminopropanoic acid

C12H20N4O5S — CID 145107850

IUPAC(2Z,3Z)-3-amino-3-carbamothioylimino-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyiminopropanoic acid
SMILESCC(C)(C)OC(=O)C(C)(C)O/N=C(C(=O)O)/C(N)=N/C(N)=S
InChIInChI=1S/C12H20N4O5S/c1-11(2,3)20-9(19)12(4,5)21-16-6(8(17)18)7(13)15-10(14)22/h1-5H3,(H,17,18)(H4,13,14,15,22)/b16-6-
InChIKeyWORHJMZBQCRPOY-SOFYXZRVSA-N
MW332.38 g/mol
LogP0.16
Rot. Bonds5

About (2Z,3Z)-3-amino-3-carbamothioylimino-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyiminopropanoic acid

(2Z,3Z)-3-amino-3-carbamothioylimino-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyiminopropanoic acid (PubChem CID 145107850) has the molecular formula C12H20N4O5S and a molecular weight of 332.38 g/mol. Its IUPAC name is (2Z,3Z)-3-amino-3-carbamothioylimino-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyiminopropanoic acid.

Molecular Properties

Compound Name(2Z,3Z)-3-amino-3-carbamothioylimino-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyiminopropanoic acid
PubChem CID145107850
Molecular FormulaC12H20N4O5S
Molecular Weight332.38 g/mol
Exact Mass332.12
IUPAC Name(2Z,3Z)-3-amino-3-carbamothioylimino-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyiminopropanoic acid
SMILESCC(C)(C)OC(=O)C(C)(C)O/N=C(C(=O)O)/C(N)=N/C(N)=S
InChIInChI=1S/C12H20N4O5S/c1-11(2,3)20-9(19)12(4,5)21-16-6(8(17)18)7(13)15-10(14)22/h1-5H3,(H,17,18)(H4,13,14,15,22)/b16-6-
InChIKeyWORHJMZBQCRPOY-SOFYXZRVSA-N
XLogP0.16
TPSA149.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.38
LogP ≤ 50.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze (2Z,3Z)-3-amino-3-carbamothioylimino-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyiminopropanoic acid with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 2-[(1-amino-3-methoxy-1,3-dioxopropan-2-ylidene)amino]oxy-2-methylpropanoate
CID 125267292
tert-butyl 2-[(Z)-(1-amino-3-methoxy-1,3-dioxopropan-2-ylidene)amino]oxy-2-methylpropanoate
CID 127255869
acetic acid;tert-butyl 2-[(2-amino-1-cyano-2-iminoethylidene)amino]oxy-2-methylpropanoate
CID 173335638
2-[(2-methylpropan-2-yl)oxyimino]propanedioic acid
CID 88615209
2-[(2-methylpropan-2-yl)oxyimino]-3-oxobutanoic acid
CID 56624878
(2Z)-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-(5-methyl-1,2,4-thiadiazol-3-yl)acetic acid
CID 89088879
2-methoxyimino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
CID 54082963
tert-butyl 2-(aminomethoxycarbonyloxy)-2-methylpropanoate
CID 155065541
tert-butyl 2-[(E)-[1-(5-amino-1,2,4-thiadiazol-3-yl)-2-chloro-2-oxoethylidene]amino]oxy-2-methylpropanoate;hydrochloride
CID 86743943
tert-butyl (2R)-2-amino-2-hydroxypropanoate
CID 88686968
tert-butyl 2-methyl-2-trimethylsilylpropanoate
CID 23650779
tert-butyl 4-amino-3,3-dimethyl-4-sulfanylidenebutanoate
CID 159433945

Frequently Asked Questions

What is the IUPAC name of (2Z,3Z)-3-amino-3-carbamothioylimino-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyiminopropanoic acid?
The IUPAC name of (2Z,3Z)-3-amino-3-carbamothioylimino-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyiminopropanoic acid (CID 145107850) is (2Z,3Z)-3-amino-3-carbamothioylimino-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyiminopropanoic acid.
What is the SMILES notation for (2Z,3Z)-3-amino-3-carbamothioylimino-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyiminopropanoic acid?
The canonical SMILES for (2Z,3Z)-3-amino-3-carbamothioylimino-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyiminopropanoic acid is CC(C)(C)OC(=O)C(C)(C)O/N=C(C(=O)O)/C(N)=N/C(N)=S.
What is the InChIKey of (2Z,3Z)-3-amino-3-carbamothioylimino-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyiminopropanoic acid?
The InChIKey is WORHJMZBQCRPOY-SOFYXZRVSA-N. The full InChI is InChI=1S/C12H20N4O5S/c1-11(2,3)20-9(19)12(4,5)21-16-6(8(17)18)7(13)15-10(14)22/h1-5H3,(H,17,18)(H4,13,14,15,22)/b16-6-.
What are the key properties of (2Z,3Z)-3-amino-3-carbamothioylimino-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyiminopropanoic acid?
(2Z,3Z)-3-amino-3-carbamothioylimino-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyiminopropanoic acid has a molecular weight of 332.38 g/mol, XLogP of 0.16, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,3Z)-3-amino-3-carbamothioylimino-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyiminopropanoic acid is sourced from PubChem (CID 145107850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).