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

C13H22N2O4 — CID 134329087

IUPAC6-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]hexanoic acid
SMILESC=CC(=O)NC(C)(C)C(=O)NCCCCCC(=O)O
InChIInChI=1S/C13H22N2O4/c1-4-10(16)15-13(2,3)12(19)14-9-7-5-6-8-11(17)18/h4H,1,5-9H2,2-3H3,(H,14,19)(H,15,16)(H,17,18)
InChIKeyOFHGKHSYGQICPB-UHFFFAOYSA-N
MW270.33 g/mol
LogP0.83
Rot. Bonds9

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

6-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]hexanoic acid (PubChem CID 134329087) has the molecular formula C13H22N2O4 and a molecular weight of 270.33 g/mol. Its IUPAC name is 6-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]hexanoic acid.

Molecular Properties

Compound Name6-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]hexanoic acid
PubChem CID134329087
Molecular FormulaC13H22N2O4
Molecular Weight270.33 g/mol
Exact Mass270.16
IUPAC Name6-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]hexanoic acid
SMILESC=CC(=O)NC(C)(C)C(=O)NCCCCCC(=O)O
InChIInChI=1S/C13H22N2O4/c1-4-10(16)15-13(2,3)12(19)14-9-7-5-6-8-11(17)18/h4H,1,5-9H2,2-3H3,(H,14,19)(H,15,16)(H,17,18)
InChIKeyOFHGKHSYGQICPB-UHFFFAOYSA-N
XLogP0.83
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 50.83
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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Related Compounds

N2-(2-Methylacryloyl)-L-lysine
CID 18634837
Acrylamidohexanoic acid
CID 22476910
(2S)-2-(methoxycarbonylamino)-6-(prop-2-enoylamino)hexanoic acid
CID 71452150
H-Lys(crotonyl)-OH
CID 91811002
2-Amino-6-[[2-amino-6-(2-methylprop-2-enoylamino)hexanoyl]amino]hexanoic acid
CID 71592733
Crotonyllysine
CID 22838750
Acryloyllysine
CID 53855319
(2S)-6-amino-2-(but-2-enoylamino)hexanoic acid
CID 54183329
6-(2-Acrylamido-2-methylpropyldimethylammonio)hexanoate
CID 89839294
(S)-6-Acrylamido-2-aminohexanoic acid
CID 11641210
Fluoro 6-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]hexanoate
CID 134339657
2-Amino-6-(prop-2-enoylamino)hexanoic acid
CID 324201

Frequently Asked Questions

What is the IUPAC name of 6-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]hexanoic acid?
The IUPAC name of 6-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]hexanoic acid (CID 134329087) is 6-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]hexanoic acid.
What is the SMILES notation for 6-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]hexanoic acid?
The canonical SMILES for 6-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]hexanoic acid is C=CC(=O)NC(C)(C)C(=O)NCCCCCC(=O)O.
What is the InChIKey of 6-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]hexanoic acid?
The InChIKey is OFHGKHSYGQICPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O4/c1-4-10(16)15-13(2,3)12(19)14-9-7-5-6-8-11(17)18/h4H,1,5-9H2,2-3H3,(H,14,19)(H,15,16)(H,17,18).
What are the key properties of 6-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]hexanoic acid?
6-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]hexanoic acid has a molecular weight of 270.33 g/mol, XLogP of 0.83, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]hexanoic acid is sourced from PubChem (CID 134329087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).