ethyl (2S)-2-[[(2S)-2-(2-methylprop-2-enoylamino)propanoyl]amino]propanoate

C12H20N2O4 — CID 139603959

IUPACethyl (2S)-2-[[(2S)-2-(2-methylprop-2-enoylamino)propanoyl]amino]propanoate
SMILESC=C(C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)OCC
InChIInChI=1S/C12H20N2O4/c1-6-18-12(17)9(5)14-11(16)8(4)13-10(15)7(2)3/h8-9H,2,6H2,1,3-5H3,(H,13,15)(H,14,16)/t8-,9-/m0/s1
InChIKeyWKJMSAXKNVQJLU-IUCAKERBSA-N
MW256.30 g/mol
LogP0.14
Rot. Bonds6

About ethyl (2S)-2-[[(2S)-2-(2-methylprop-2-enoylamino)propanoyl]amino]propanoate

ethyl (2S)-2-[[(2S)-2-(2-methylprop-2-enoylamino)propanoyl]amino]propanoate (PubChem CID 139603959) has the molecular formula C12H20N2O4 and a molecular weight of 256.30 g/mol. Its IUPAC name is ethyl (2S)-2-[[(2S)-2-(2-methylprop-2-enoylamino)propanoyl]amino]propanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[[(2S)-2-(2-methylprop-2-enoylamino)propanoyl]amino]propanoate
PubChem CID139603959
Molecular FormulaC12H20N2O4
Molecular Weight256.30 g/mol
Exact Mass256.14
IUPAC Nameethyl (2S)-2-[[(2S)-2-(2-methylprop-2-enoylamino)propanoyl]amino]propanoate
SMILESC=C(C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)OCC
InChIInChI=1S/C12H20N2O4/c1-6-18-12(17)9(5)14-11(16)8(4)13-10(15)7(2)3/h8-9H,2,6H2,1,3-5H3,(H,13,15)(H,14,16)/t8-,9-/m0/s1
InChIKeyWKJMSAXKNVQJLU-IUCAKERBSA-N
XLogP0.14
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 50.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[[(2S)-2-(2-methylprop-2-enoylamino)propanoyl]amino]propanoate?
The IUPAC name of ethyl (2S)-2-[[(2S)-2-(2-methylprop-2-enoylamino)propanoyl]amino]propanoate (CID 139603959) is ethyl (2S)-2-[[(2S)-2-(2-methylprop-2-enoylamino)propanoyl]amino]propanoate.
What is the SMILES notation for ethyl (2S)-2-[[(2S)-2-(2-methylprop-2-enoylamino)propanoyl]amino]propanoate?
The canonical SMILES for ethyl (2S)-2-[[(2S)-2-(2-methylprop-2-enoylamino)propanoyl]amino]propanoate is C=C(C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)OCC.
What is the InChIKey of ethyl (2S)-2-[[(2S)-2-(2-methylprop-2-enoylamino)propanoyl]amino]propanoate?
The InChIKey is WKJMSAXKNVQJLU-IUCAKERBSA-N. The full InChI is InChI=1S/C12H20N2O4/c1-6-18-12(17)9(5)14-11(16)8(4)13-10(15)7(2)3/h8-9H,2,6H2,1,3-5H3,(H,13,15)(H,14,16)/t8-,9-/m0/s1.
What are the key properties of ethyl (2S)-2-[[(2S)-2-(2-methylprop-2-enoylamino)propanoyl]amino]propanoate?
ethyl (2S)-2-[[(2S)-2-(2-methylprop-2-enoylamino)propanoyl]amino]propanoate has a molecular weight of 256.30 g/mol, XLogP of 0.14, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[[(2S)-2-(2-methylprop-2-enoylamino)propanoyl]amino]propanoate is sourced from PubChem (CID 139603959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).