isocyanic acid;methyl (2S,3R)-3-acetyloxy-2-aminobutanoate

C8H14N2O5 — CID 88642977

IUPACisocyanic acid;methyl (2S,3R)-3-acetyloxy-2-aminobutanoate
SMILESCOC(=O)[C@@H](N)[C@@H](C)OC(C)=O.N=C=O
InChIInChI=1S/C7H13NO4.CHNO/c1-4(12-5(2)9)6(8)7(10)11-3;2-1-3/h4,6H,8H2,1-3H3;2H/t4-,6+;/m1./s1
InChIKeyCYDHTFOIYDBYRM-MYSBMPOLSA-N
MW218.21 g/mol
LogP-0.66
Rot. Bonds3

About isocyanic acid;methyl (2S,3R)-3-acetyloxy-2-aminobutanoate

isocyanic acid;methyl (2S,3R)-3-acetyloxy-2-aminobutanoate (PubChem CID 88642977) has the molecular formula C8H14N2O5 and a molecular weight of 218.21 g/mol. Its IUPAC name is isocyanic acid;methyl (2S,3R)-3-acetyloxy-2-aminobutanoate.

Molecular Properties

Compound Nameisocyanic acid;methyl (2S,3R)-3-acetyloxy-2-aminobutanoate
PubChem CID88642977
Molecular FormulaC8H14N2O5
Molecular Weight218.21 g/mol
Exact Mass218.09
IUPAC Nameisocyanic acid;methyl (2S,3R)-3-acetyloxy-2-aminobutanoate
SMILESCOC(=O)[C@@H](N)[C@@H](C)OC(C)=O.N=C=O
InChIInChI=1S/C7H13NO4.CHNO/c1-4(12-5(2)9)6(8)7(10)11-3;2-1-3/h4,6H,8H2,1-3H3;2H/t4-,6+;/m1./s1
InChIKeyCYDHTFOIYDBYRM-MYSBMPOLSA-N
XLogP-0.66
TPSA119.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.21
LogP ≤ 5-0.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

Analyze isocyanic acid;methyl (2S,3R)-3-acetyloxy-2-aminobutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-3-acetyloxy-2-aminobutanoic acid
CID 87141229
methyl (3R)-2-amino-3-methoxybutanoate
CID 87094409
methyl (2R,3S)-2-[(1R)-1-acetyloxyethyl]-3-hydroxybutanoate
CID 10241996
methyl 2-amino-3-methylbutanoate chloride
CID 3083912
methyl (2R,3R)-3-acetyloxy-2,3-dihydroxypropanoate
CID 15664036
methyl 3-acetyloxy-2-nitrobutanoate
CID 12572510
methyl (2R,3R)-2-amino-3-[(2-methylpropan-2-yl)oxy]butanoate;hydrochloride
CID 53393715
methyl (2S,3R)-2-amino-3-fluorobutanoate
CID 131009170
(3-amino-4-oxobutan-2-yl) acetate
CID 22368175
isocyanic acid;propan-2-amine
CID 172845143
[(2S,3S,4S,5R)-3,4,5-triacetyloxyhexan-2-yl] acetate
CID 92643864
(2S,3S)-3-amino-4-methoxy-2-methyl-4-oxobutanoic acid
CID 91023658

Frequently Asked Questions

What is the IUPAC name of isocyanic acid;methyl (2S,3R)-3-acetyloxy-2-aminobutanoate?
The IUPAC name of isocyanic acid;methyl (2S,3R)-3-acetyloxy-2-aminobutanoate (CID 88642977) is isocyanic acid;methyl (2S,3R)-3-acetyloxy-2-aminobutanoate.
What is the SMILES notation for isocyanic acid;methyl (2S,3R)-3-acetyloxy-2-aminobutanoate?
The canonical SMILES for isocyanic acid;methyl (2S,3R)-3-acetyloxy-2-aminobutanoate is COC(=O)[C@@H](N)[C@@H](C)OC(C)=O.N=C=O.
What is the InChIKey of isocyanic acid;methyl (2S,3R)-3-acetyloxy-2-aminobutanoate?
The InChIKey is CYDHTFOIYDBYRM-MYSBMPOLSA-N. The full InChI is InChI=1S/C7H13NO4.CHNO/c1-4(12-5(2)9)6(8)7(10)11-3;2-1-3/h4,6H,8H2,1-3H3;2H/t4-,6+;/m1./s1.
What are the key properties of isocyanic acid;methyl (2S,3R)-3-acetyloxy-2-aminobutanoate?
isocyanic acid;methyl (2S,3R)-3-acetyloxy-2-aminobutanoate has a molecular weight of 218.21 g/mol, XLogP of -0.66, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for isocyanic acid;methyl (2S,3R)-3-acetyloxy-2-aminobutanoate is sourced from PubChem (CID 88642977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).