ethane;6-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]hexanoic acid

C15H28N2O4 — CID 142609275

IUPACethane;6-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]hexanoic acid
SMILESC=CC(=O)NC(C)(C)C(=O)NCCCCCC(=O)O.CC
InChIInChI=1S/C13H22N2O4.C2H6/c1-4-10(16)15-13(2,3)12(19)14-9-7-5-6-8-11(17)18;1-2/h4H,1,5-9H2,2-3H3,(H,14,19)(H,15,16)(H,17,18);1-2H3
InChIKeyYPOJQORWDHFISM-UHFFFAOYSA-N
MW300.40 g/mol
LogP1.85
Rot. Bonds9

About ethane;6-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]hexanoic acid

ethane;6-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]hexanoic acid (PubChem CID 142609275) has the molecular formula C15H28N2O4 and a molecular weight of 300.40 g/mol. Its IUPAC name is ethane;6-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]hexanoic acid.

Molecular Properties

Compound Nameethane;6-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]hexanoic acid
PubChem CID142609275
Molecular FormulaC15H28N2O4
Molecular Weight300.40 g/mol
Exact Mass300.20
IUPAC Nameethane;6-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]hexanoic acid
SMILESC=CC(=O)NC(C)(C)C(=O)NCCCCCC(=O)O.CC
InChIInChI=1S/C13H22N2O4.C2H6/c1-4-10(16)15-13(2,3)12(19)14-9-7-5-6-8-11(17)18;1-2/h4H,1,5-9H2,2-3H3,(H,14,19)(H,15,16)(H,17,18);1-2H3
InChIKeyYPOJQORWDHFISM-UHFFFAOYSA-N
XLogP1.85
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 51.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;6-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]hexanoic acid?
The IUPAC name of ethane;6-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]hexanoic acid (CID 142609275) is ethane;6-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]hexanoic acid.
What is the SMILES notation for ethane;6-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]hexanoic acid?
The canonical SMILES for ethane;6-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]hexanoic acid is C=CC(=O)NC(C)(C)C(=O)NCCCCCC(=O)O.CC.
What is the InChIKey of ethane;6-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]hexanoic acid?
The InChIKey is YPOJQORWDHFISM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O4.C2H6/c1-4-10(16)15-13(2,3)12(19)14-9-7-5-6-8-11(17)18;1-2/h4H,1,5-9H2,2-3H3,(H,14,19)(H,15,16)(H,17,18);1-2H3.
What are the key properties of ethane;6-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]hexanoic acid?
ethane;6-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]hexanoic acid has a molecular weight of 300.40 g/mol, XLogP of 1.85, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;6-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]hexanoic acid is sourced from PubChem (CID 142609275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).