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

C11H18N2O4 — CID 139974005

IUPACethyl (2S)-2-[[2-(2-methylprop-2-enoylamino)acetyl]amino]propanoate
SMILESC=C(C)C(=O)NCC(=O)N[C@@H](C)C(=O)OCC
InChIInChI=1S/C11H18N2O4/c1-5-17-11(16)8(4)13-9(14)6-12-10(15)7(2)3/h8H,2,5-6H2,1,3-4H3,(H,12,15)(H,13,14)/t8-/m0/s1
InChIKeyVSOJAXMKOPMLNX-QMMMGPOBSA-N
MW242.27 g/mol
LogP-0.25
Rot. Bonds6

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

ethyl (2S)-2-[[2-(2-methylprop-2-enoylamino)acetyl]amino]propanoate (PubChem CID 139974005) has the molecular formula C11H18N2O4 and a molecular weight of 242.27 g/mol. Its IUPAC name is ethyl (2S)-2-[[2-(2-methylprop-2-enoylamino)acetyl]amino]propanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[[2-(2-methylprop-2-enoylamino)acetyl]amino]propanoate
PubChem CID139974005
Molecular FormulaC11H18N2O4
Molecular Weight242.27 g/mol
Exact Mass242.13
IUPAC Nameethyl (2S)-2-[[2-(2-methylprop-2-enoylamino)acetyl]amino]propanoate
SMILESC=C(C)C(=O)NCC(=O)N[C@@H](C)C(=O)OCC
InChIInChI=1S/C11H18N2O4/c1-5-17-11(16)8(4)13-9(14)6-12-10(15)7(2)3/h8H,2,5-6H2,1,3-4H3,(H,12,15)(H,13,14)/t8-/m0/s1
InChIKeyVSOJAXMKOPMLNX-QMMMGPOBSA-N
XLogP-0.25
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 5-0.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl (2S)-2-[[2-(2-methylprop-2-enoylamino)acetyl]amino]propanoate with MolForge

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Related Compounds

ethyl 2-(2-methylprop-2-enoylamino)propanoate
CID 86135895
dimethyl 2-[[2-[[2-[[2-(2-methylprop-2-enoylamino)acetyl]amino]acetyl]amino]acetyl]amino]propanedioate
CID 46833858
ethyl (2R)-2-[[2-(cyclopropanecarbonylamino)acetyl]amino]propanoate
CID 94200698
ethyl (2S)-2-acetamidopropanoate
CID 11805045
bis(3-methylbutyl) 2-[[2-[[2-[[2-(2-methylprop-2-enoylamino)acetyl]amino]acetyl]amino]acetyl]amino]propanedioate
CID 46834144
ethyl 2-[[2-(phenylcarbamoylamino)acetyl]amino]propanoate
CID 61381164
(1-ethoxy-1-oxopropan-2-yl)carbamic acid
CID 58928687
methyl 2-[(2-acetamidoacetyl)amino]propanoate
CID 3128467
ethyl 2-(3-aminopropanoylamino)propanoate
CID 61499067
ethyl 2-[[2-(2-methoxyethylamino)acetyl]amino]propanoate
CID 79282260
ethyl 2-methoxy-2-(2-methylprop-2-enoylamino)acetate
CID 139839908
methyl (2R)-2-[[2-[(2-acetamidoacetyl)amino]acetyl]amino]propanoate
CID 134741415

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[[2-(2-methylprop-2-enoylamino)acetyl]amino]propanoate?
The IUPAC name of ethyl (2S)-2-[[2-(2-methylprop-2-enoylamino)acetyl]amino]propanoate (CID 139974005) is ethyl (2S)-2-[[2-(2-methylprop-2-enoylamino)acetyl]amino]propanoate.
What is the SMILES notation for ethyl (2S)-2-[[2-(2-methylprop-2-enoylamino)acetyl]amino]propanoate?
The canonical SMILES for ethyl (2S)-2-[[2-(2-methylprop-2-enoylamino)acetyl]amino]propanoate is C=C(C)C(=O)NCC(=O)N[C@@H](C)C(=O)OCC.
What is the InChIKey of ethyl (2S)-2-[[2-(2-methylprop-2-enoylamino)acetyl]amino]propanoate?
The InChIKey is VSOJAXMKOPMLNX-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H18N2O4/c1-5-17-11(16)8(4)13-9(14)6-12-10(15)7(2)3/h8H,2,5-6H2,1,3-4H3,(H,12,15)(H,13,14)/t8-/m0/s1.
What are the key properties of ethyl (2S)-2-[[2-(2-methylprop-2-enoylamino)acetyl]amino]propanoate?
ethyl (2S)-2-[[2-(2-methylprop-2-enoylamino)acetyl]amino]propanoate has a molecular weight of 242.27 g/mol, XLogP of -0.25, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[[2-(2-methylprop-2-enoylamino)acetyl]amino]propanoate is sourced from PubChem (CID 139974005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).