methyl (3S)-3-[(2-cyanoacetyl)amino]-3-phenylpropanoate

C13H14N2O3 — CID 96917611

IUPACmethyl (3S)-3-[(2-cyanoacetyl)amino]-3-phenylpropanoate
SMILESCOC(=O)C[C@H](NC(=O)CC#N)c1ccccc1
InChIInChI=1S/C13H14N2O3/c1-18-13(17)9-11(15-12(16)7-8-14)10-5-3-2-4-6-10/h2-6,11H,7,9H2,1H3,(H,15,16)/t11-/m0/s1
InChIKeyWTHKYJNQIARZOH-NSHDSACASA-N
MW246.27 g/mol
LogP1.32
Rot. Bonds5

About methyl (3S)-3-[(2-cyanoacetyl)amino]-3-phenylpropanoate

methyl (3S)-3-[(2-cyanoacetyl)amino]-3-phenylpropanoate (PubChem CID 96917611) has the molecular formula C13H14N2O3 and a molecular weight of 246.27 g/mol. Its IUPAC name is methyl (3S)-3-[(2-cyanoacetyl)amino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (3S)-3-[(2-cyanoacetyl)amino]-3-phenylpropanoate
PubChem CID96917611
Molecular FormulaC13H14N2O3
Molecular Weight246.27 g/mol
Exact Mass246.10
IUPAC Namemethyl (3S)-3-[(2-cyanoacetyl)amino]-3-phenylpropanoate
SMILESCOC(=O)C[C@H](NC(=O)CC#N)c1ccccc1
InChIInChI=1S/C13H14N2O3/c1-18-13(17)9-11(15-12(16)7-8-14)10-5-3-2-4-6-10/h2-6,11H,7,9H2,1H3,(H,15,16)/t11-/m0/s1
InChIKeyWTHKYJNQIARZOH-NSHDSACASA-N
XLogP1.32
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (3S)-3-(4-bromophenyl)-3-[(2-cyanoacetyl)amino]propanoate
CID 99697994
methyl 3-[[2-(methylamino)acetyl]amino]-3-phenylpropanoate
CID 119695221
2-cyano-N-[(1R)-2-hydroxy-1-phenylethyl]acetamide
CID 59578769
methyl 3-(3-aminopropanoylamino)-3-phenylpropanoate;hydrochloride
CID 119274310
methyl (3S)-3-(pentanoylamino)-3-phenylpropanoate
CID 94017394
cyanomethyl (3R)-3-benzamido-3-phenylpropanoate
CID 7214927
2-cyano-N-[(1R)-1-phenylethyl]acetamide
CID 2164179
methyl (3R)-3-(3-acetamidopropanoylamino)-3-phenylpropanoate
CID 101427292
methyl (3R)-3-[[4-oxo-4-(4-phenylphenyl)butanoyl]amino]-3-phenylpropanoate
CID 9333199
methyl (3R)-3-[(4-methylbenzoyl)amino]-3-phenylpropanoate
CID 2054812
methyl 3-[[2-(2-methoxyphenoxy)acetyl]amino]-3-phenylpropanoate
CID 18121206
methyl 3-[[2-(4-acetylphenoxy)acetyl]amino]-3-phenylpropanoate
CID 46637572

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[(2-cyanoacetyl)amino]-3-phenylpropanoate?
The IUPAC name of methyl (3S)-3-[(2-cyanoacetyl)amino]-3-phenylpropanoate (CID 96917611) is methyl (3S)-3-[(2-cyanoacetyl)amino]-3-phenylpropanoate.
What is the SMILES notation for methyl (3S)-3-[(2-cyanoacetyl)amino]-3-phenylpropanoate?
The canonical SMILES for methyl (3S)-3-[(2-cyanoacetyl)amino]-3-phenylpropanoate is COC(=O)C[C@H](NC(=O)CC#N)c1ccccc1.
What is the InChIKey of methyl (3S)-3-[(2-cyanoacetyl)amino]-3-phenylpropanoate?
The InChIKey is WTHKYJNQIARZOH-NSHDSACASA-N. The full InChI is InChI=1S/C13H14N2O3/c1-18-13(17)9-11(15-12(16)7-8-14)10-5-3-2-4-6-10/h2-6,11H,7,9H2,1H3,(H,15,16)/t11-/m0/s1.
What are the key properties of methyl (3S)-3-[(2-cyanoacetyl)amino]-3-phenylpropanoate?
methyl (3S)-3-[(2-cyanoacetyl)amino]-3-phenylpropanoate has a molecular weight of 246.27 g/mol, XLogP of 1.32, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-[(2-cyanoacetyl)amino]-3-phenylpropanoate is sourced from PubChem (CID 96917611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).