ethane;(2R)-2-(methylamino)-3-[[(3Z,5E)-2-methylidenehepta-3,5-dienoyl]amino]propanoic acid

C16H30N2O3 — CID 145216550

IUPACethane;(2R)-2-(methylamino)-3-[[(3Z,5E)-2-methylidenehepta-3,5-dienoyl]amino]propanoic acid
SMILESC=C(/C=C\C=C\C)C(=O)NC[C@@H](NC)C(=O)O.CC.CC
InChIInChI=1S/C12H18N2O3.2C2H6/c1-4-5-6-7-9(2)11(15)14-8-10(13-3)12(16)17;2*1-2/h4-7,10,13H,2,8H2,1,3H3,(H,14,15)(H,16,17);2*1-2H3/b5-4+,7-6-;;/t10-;;/m1../s1
InChIKeyAYIDMTMNMMGUMK-ZNPODUCASA-N
MW298.43 g/mol
LogP2.52
Rot. Bonds7

About ethane;(2R)-2-(methylamino)-3-[[(3Z,5E)-2-methylidenehepta-3,5-dienoyl]amino]propanoic acid

ethane;(2R)-2-(methylamino)-3-[[(3Z,5E)-2-methylidenehepta-3,5-dienoyl]amino]propanoic acid (PubChem CID 145216550) has the molecular formula C16H30N2O3 and a molecular weight of 298.43 g/mol. Its IUPAC name is ethane;(2R)-2-(methylamino)-3-[[(3Z,5E)-2-methylidenehepta-3,5-dienoyl]amino]propanoic acid.

Molecular Properties

Compound Nameethane;(2R)-2-(methylamino)-3-[[(3Z,5E)-2-methylidenehepta-3,5-dienoyl]amino]propanoic acid
PubChem CID145216550
Molecular FormulaC16H30N2O3
Molecular Weight298.43 g/mol
Exact Mass298.23
IUPAC Nameethane;(2R)-2-(methylamino)-3-[[(3Z,5E)-2-methylidenehepta-3,5-dienoyl]amino]propanoic acid
SMILESC=C(/C=C\C=C\C)C(=O)NC[C@@H](NC)C(=O)O.CC.CC
InChIInChI=1S/C12H18N2O3.2C2H6/c1-4-5-6-7-9(2)11(15)14-8-10(13-3)12(16)17;2*1-2/h4-7,10,13H,2,8H2,1,3H3,(H,14,15)(H,16,17);2*1-2H3/b5-4+,7-6-;;/t10-;;/m1../s1
InChIKeyAYIDMTMNMMGUMK-ZNPODUCASA-N
XLogP2.52
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.43
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;(2R)-2-(methylamino)-3-[[(3Z,5E)-2-methylidenehepta-3,5-dienoyl]amino]propanoic acid?
The IUPAC name of ethane;(2R)-2-(methylamino)-3-[[(3Z,5E)-2-methylidenehepta-3,5-dienoyl]amino]propanoic acid (CID 145216550) is ethane;(2R)-2-(methylamino)-3-[[(3Z,5E)-2-methylidenehepta-3,5-dienoyl]amino]propanoic acid.
What is the SMILES notation for ethane;(2R)-2-(methylamino)-3-[[(3Z,5E)-2-methylidenehepta-3,5-dienoyl]amino]propanoic acid?
The canonical SMILES for ethane;(2R)-2-(methylamino)-3-[[(3Z,5E)-2-methylidenehepta-3,5-dienoyl]amino]propanoic acid is C=C(/C=C\C=C\C)C(=O)NC[C@@H](NC)C(=O)O.CC.CC.
What is the InChIKey of ethane;(2R)-2-(methylamino)-3-[[(3Z,5E)-2-methylidenehepta-3,5-dienoyl]amino]propanoic acid?
The InChIKey is AYIDMTMNMMGUMK-ZNPODUCASA-N. The full InChI is InChI=1S/C12H18N2O3.2C2H6/c1-4-5-6-7-9(2)11(15)14-8-10(13-3)12(16)17;2*1-2/h4-7,10,13H,2,8H2,1,3H3,(H,14,15)(H,16,17);2*1-2H3/b5-4+,7-6-;;/t10-;;/m1../s1.
What are the key properties of ethane;(2R)-2-(methylamino)-3-[[(3Z,5E)-2-methylidenehepta-3,5-dienoyl]amino]propanoic acid?
ethane;(2R)-2-(methylamino)-3-[[(3Z,5E)-2-methylidenehepta-3,5-dienoyl]amino]propanoic acid has a molecular weight of 298.43 g/mol, XLogP of 2.52, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(2R)-2-(methylamino)-3-[[(3Z,5E)-2-methylidenehepta-3,5-dienoyl]amino]propanoic acid is sourced from PubChem (CID 145216550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).