[2-(3-cyanoanilino)-2-oxoethyl] (2S)-2-(carbamoylamino)propanoate

C13H14N4O4 — CID 2425050

IUPAC[2-(3-cyanoanilino)-2-oxoethyl] (2S)-2-(carbamoylamino)propanoate
SMILESC[C@H](NC(N)=O)C(=O)OCC(=O)Nc1cccc(C#N)c1
InChIInChI=1S/C13H14N4O4/c1-8(16-13(15)20)12(19)21-7-11(18)17-10-4-2-3-9(5-10)6-14/h2-5,8H,7H2,1H3,(H,17,18)(H3,15,16,20)/t8-/m0/s1
InChIKeySQZYKIPUONTUEN-QMMMGPOBSA-N
MW290.28 g/mol
LogP0.10
Rot. Bonds5

About [2-(3-cyanoanilino)-2-oxoethyl] (2S)-2-(carbamoylamino)propanoate

[2-(3-cyanoanilino)-2-oxoethyl] (2S)-2-(carbamoylamino)propanoate (PubChem CID 2425050) has the molecular formula C13H14N4O4 and a molecular weight of 290.28 g/mol. Its IUPAC name is [2-(3-cyanoanilino)-2-oxoethyl] (2S)-2-(carbamoylamino)propanoate.

Molecular Properties

Compound Name[2-(3-cyanoanilino)-2-oxoethyl] (2S)-2-(carbamoylamino)propanoate
PubChem CID2425050
Molecular FormulaC13H14N4O4
Molecular Weight290.28 g/mol
Exact Mass290.10
IUPAC Name[2-(3-cyanoanilino)-2-oxoethyl] (2S)-2-(carbamoylamino)propanoate
SMILESC[C@H](NC(N)=O)C(=O)OCC(=O)Nc1cccc(C#N)c1
InChIInChI=1S/C13H14N4O4/c1-8(16-13(15)20)12(19)21-7-11(18)17-10-4-2-3-9(5-10)6-14/h2-5,8H,7H2,1H3,(H,17,18)(H3,15,16,20)/t8-/m0/s1
InChIKeySQZYKIPUONTUEN-QMMMGPOBSA-N
XLogP0.10
TPSA134.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.28
LogP ≤ 50.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(3-cyanoanilino)-2-oxoethyl] (2S)-2-(carbamoylamino)propanoate?
The IUPAC name of [2-(3-cyanoanilino)-2-oxoethyl] (2S)-2-(carbamoylamino)propanoate (CID 2425050) is [2-(3-cyanoanilino)-2-oxoethyl] (2S)-2-(carbamoylamino)propanoate.
What is the SMILES notation for [2-(3-cyanoanilino)-2-oxoethyl] (2S)-2-(carbamoylamino)propanoate?
The canonical SMILES for [2-(3-cyanoanilino)-2-oxoethyl] (2S)-2-(carbamoylamino)propanoate is C[C@H](NC(N)=O)C(=O)OCC(=O)Nc1cccc(C#N)c1.
What is the InChIKey of [2-(3-cyanoanilino)-2-oxoethyl] (2S)-2-(carbamoylamino)propanoate?
The InChIKey is SQZYKIPUONTUEN-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H14N4O4/c1-8(16-13(15)20)12(19)21-7-11(18)17-10-4-2-3-9(5-10)6-14/h2-5,8H,7H2,1H3,(H,17,18)(H3,15,16,20)/t8-/m0/s1.
What are the key properties of [2-(3-cyanoanilino)-2-oxoethyl] (2S)-2-(carbamoylamino)propanoate?
[2-(3-cyanoanilino)-2-oxoethyl] (2S)-2-(carbamoylamino)propanoate has a molecular weight of 290.28 g/mol, XLogP of 0.10, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-cyanoanilino)-2-oxoethyl] (2S)-2-(carbamoylamino)propanoate is sourced from PubChem (CID 2425050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).