methyl (2R)-2-acetamido-3-[4-(cyanoamino)phenyl]-2-methylpropanoate

C14H17N3O3 — CID 88762159

IUPACmethyl (2R)-2-acetamido-3-[4-(cyanoamino)phenyl]-2-methylpropanoate
SMILESCOC(=O)[C@@](C)(Cc1ccc(NC#N)cc1)NC(C)=O
InChIInChI=1S/C14H17N3O3/c1-10(18)17-14(2,13(19)20-3)8-11-4-6-12(7-5-11)16-9-15/h4-7,16H,8H2,1-3H3,(H,17,18)/t14-/m1/s1
InChIKeyCVKNTHWKAFSRTN-CQSZACIVSA-N
MW275.31 g/mol
LogP1.19
Rot. Bonds5

About methyl (2R)-2-acetamido-3-[4-(cyanoamino)phenyl]-2-methylpropanoate

methyl (2R)-2-acetamido-3-[4-(cyanoamino)phenyl]-2-methylpropanoate (PubChem CID 88762159) has the molecular formula C14H17N3O3 and a molecular weight of 275.31 g/mol. Its IUPAC name is methyl (2R)-2-acetamido-3-[4-(cyanoamino)phenyl]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl (2R)-2-acetamido-3-[4-(cyanoamino)phenyl]-2-methylpropanoate
PubChem CID88762159
Molecular FormulaC14H17N3O3
Molecular Weight275.31 g/mol
Exact Mass275.13
IUPAC Namemethyl (2R)-2-acetamido-3-[4-(cyanoamino)phenyl]-2-methylpropanoate
SMILESCOC(=O)[C@@](C)(Cc1ccc(NC#N)cc1)NC(C)=O
InChIInChI=1S/C14H17N3O3/c1-10(18)17-14(2,13(19)20-3)8-11-4-6-12(7-5-11)16-9-15/h4-7,16H,8H2,1-3H3,(H,17,18)/t14-/m1/s1
InChIKeyCVKNTHWKAFSRTN-CQSZACIVSA-N
XLogP1.19
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Related Compounds

4-[(2S)-3-methoxy-2-(methoxycarbonylamino)-2-methyl-3-oxopropyl]benzenesulfonic acid
CID 89039748
methyl 3-(4-tert-butylphenyl)-2-[(4-tert-butylphenyl)methyl]-2-cyanopropanoate
CID 44819689
methyl (2R)-2-methyl-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 140762631
[4-(cyanoamino)phenyl] acetate
CID 102425642
2-acetamido-3-(3,4-dimethoxyphenyl)-2-methylpropanoic acid
CID 4990870
N-[4-(2,2-dimethylpropyl)phenyl]acetamide
CID 825793
methyl (2R)-2-[[4-(cyanoamino)phenyl]methyl]but-3-enoate
CID 163619639
methyl 2-cyano-2-methyl-3-phenylpropanoate
CID 11790291
methyl 2-acetamido-2,4-dimethylpentanoate
CID 24978228
methyl 3-(4-ethoxyphenyl)-2-methyl-2-(methylamino)propanoate;yttrium
CID 147443623
ethyl (2S)-2-acetamido-3-(1,3-benzodioxol-5-yl)-2-methylpropanoate
CID 174453233
ethyl (2R)-2-acetamido-3-(3-fluorophenyl)-2-methylpropanoate
CID 10587890

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-acetamido-3-[4-(cyanoamino)phenyl]-2-methylpropanoate?
The IUPAC name of methyl (2R)-2-acetamido-3-[4-(cyanoamino)phenyl]-2-methylpropanoate (CID 88762159) is methyl (2R)-2-acetamido-3-[4-(cyanoamino)phenyl]-2-methylpropanoate.
What is the SMILES notation for methyl (2R)-2-acetamido-3-[4-(cyanoamino)phenyl]-2-methylpropanoate?
The canonical SMILES for methyl (2R)-2-acetamido-3-[4-(cyanoamino)phenyl]-2-methylpropanoate is COC(=O)[C@@](C)(Cc1ccc(NC#N)cc1)NC(C)=O.
What is the InChIKey of methyl (2R)-2-acetamido-3-[4-(cyanoamino)phenyl]-2-methylpropanoate?
The InChIKey is CVKNTHWKAFSRTN-CQSZACIVSA-N. The full InChI is InChI=1S/C14H17N3O3/c1-10(18)17-14(2,13(19)20-3)8-11-4-6-12(7-5-11)16-9-15/h4-7,16H,8H2,1-3H3,(H,17,18)/t14-/m1/s1.
What are the key properties of methyl (2R)-2-acetamido-3-[4-(cyanoamino)phenyl]-2-methylpropanoate?
methyl (2R)-2-acetamido-3-[4-(cyanoamino)phenyl]-2-methylpropanoate has a molecular weight of 275.31 g/mol, XLogP of 1.19, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-acetamido-3-[4-(cyanoamino)phenyl]-2-methylpropanoate is sourced from PubChem (CID 88762159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).