ethyl (2R)-2-[[(2S)-2-amino-5-methylhex-4-enoyl]amino]propanoate

C12H22N2O3 — CID 11806818

IUPACethyl (2R)-2-[[(2S)-2-amino-5-methylhex-4-enoyl]amino]propanoate
SMILESCCOC(=O)[C@@H](C)NC(=O)[C@@H](N)CC=C(C)C
InChIInChI=1S/C12H22N2O3/c1-5-17-12(16)9(4)14-11(15)10(13)7-6-8(2)3/h6,9-10H,5,7,13H2,1-4H3,(H,14,15)/t9-,10+/m1/s1
InChIKeyVEIPZEGMSUZBPH-ZJUUUORDSA-N
MW242.32 g/mol
LogP0.74
Rot. Bonds6

About ethyl (2R)-2-[[(2S)-2-amino-5-methylhex-4-enoyl]amino]propanoate

ethyl (2R)-2-[[(2S)-2-amino-5-methylhex-4-enoyl]amino]propanoate (PubChem CID 11806818) has the molecular formula C12H22N2O3 and a molecular weight of 242.32 g/mol. Its IUPAC name is ethyl (2R)-2-[[(2S)-2-amino-5-methylhex-4-enoyl]amino]propanoate.

Molecular Properties

Compound Nameethyl (2R)-2-[[(2S)-2-amino-5-methylhex-4-enoyl]amino]propanoate
PubChem CID11806818
Molecular FormulaC12H22N2O3
Molecular Weight242.32 g/mol
Exact Mass242.16
IUPAC Nameethyl (2R)-2-[[(2S)-2-amino-5-methylhex-4-enoyl]amino]propanoate
SMILESCCOC(=O)[C@@H](C)NC(=O)[C@@H](N)CC=C(C)C
InChIInChI=1S/C12H22N2O3/c1-5-17-12(16)9(4)14-11(15)10(13)7-6-8(2)3/h6,9-10H,5,7,13H2,1-4H3,(H,14,15)/t9-,10+/m1/s1
InChIKeyVEIPZEGMSUZBPH-ZJUUUORDSA-N
XLogP0.74
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-[[(2S)-2-amino-5-methylhex-4-enoyl]amino]propanoate?
The IUPAC name of ethyl (2R)-2-[[(2S)-2-amino-5-methylhex-4-enoyl]amino]propanoate (CID 11806818) is ethyl (2R)-2-[[(2S)-2-amino-5-methylhex-4-enoyl]amino]propanoate.
What is the SMILES notation for ethyl (2R)-2-[[(2S)-2-amino-5-methylhex-4-enoyl]amino]propanoate?
The canonical SMILES for ethyl (2R)-2-[[(2S)-2-amino-5-methylhex-4-enoyl]amino]propanoate is CCOC(=O)[C@@H](C)NC(=O)[C@@H](N)CC=C(C)C.
What is the InChIKey of ethyl (2R)-2-[[(2S)-2-amino-5-methylhex-4-enoyl]amino]propanoate?
The InChIKey is VEIPZEGMSUZBPH-ZJUUUORDSA-N. The full InChI is InChI=1S/C12H22N2O3/c1-5-17-12(16)9(4)14-11(15)10(13)7-6-8(2)3/h6,9-10H,5,7,13H2,1-4H3,(H,14,15)/t9-,10+/m1/s1.
What are the key properties of ethyl (2R)-2-[[(2S)-2-amino-5-methylhex-4-enoyl]amino]propanoate?
ethyl (2R)-2-[[(2S)-2-amino-5-methylhex-4-enoyl]amino]propanoate has a molecular weight of 242.32 g/mol, XLogP of 0.74, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-[[(2S)-2-amino-5-methylhex-4-enoyl]amino]propanoate is sourced from PubChem (CID 11806818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).