6-(butanoylamino)-2-(prop-2-enoylamino)hexanoic acid

C13H22N2O4 — CID 135161666

IUPAC6-(butanoylamino)-2-(prop-2-enoylamino)hexanoic acid
SMILESC=CC(=O)NC(CCCCNC(=O)CCC)C(=O)O
InChIInChI=1S/C13H22N2O4/c1-3-7-12(17)14-9-6-5-8-10(13(18)19)15-11(16)4-2/h4,10H,2-3,5-9H2,1H3,(H,14,17)(H,15,16)(H,18,19)
InChIKeyYCMCTNORXNUZSA-UHFFFAOYSA-N
MW270.33 g/mol
LogP0.83
Rot. Bonds10

About 6-(butanoylamino)-2-(prop-2-enoylamino)hexanoic acid

6-(butanoylamino)-2-(prop-2-enoylamino)hexanoic acid (PubChem CID 135161666) has the molecular formula C13H22N2O4 and a molecular weight of 270.33 g/mol. Its IUPAC name is 6-(butanoylamino)-2-(prop-2-enoylamino)hexanoic acid.

Molecular Properties

Compound Name6-(butanoylamino)-2-(prop-2-enoylamino)hexanoic acid
PubChem CID135161666
Molecular FormulaC13H22N2O4
Molecular Weight270.33 g/mol
Exact Mass270.16
IUPAC Name6-(butanoylamino)-2-(prop-2-enoylamino)hexanoic acid
SMILESC=CC(=O)NC(CCCCNC(=O)CCC)C(=O)O
InChIInChI=1S/C13H22N2O4/c1-3-7-12(17)14-9-6-5-8-10(13(18)19)15-11(16)4-2/h4,10H,2-3,5-9H2,1H3,(H,14,17)(H,15,16)(H,18,19)
InChIKeyYCMCTNORXNUZSA-UHFFFAOYSA-N
XLogP0.83
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
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

N-Acetyl-L-Lysine
CID 92907
Ac-D-Lys-OH
CID 23390002
N2-Acetyl-DL-lysine
CID 192590
6-Acrylamidohexanoic Acid
CID 324200
AC-Lys(AC)-OH
CID 7019608
N2-(2-Methylacryloyl)-L-lysine
CID 18634837
Acrylamidohexanoic acid
CID 22476910
(2S)-5-amino-5-oxo-2-(prop-2-enoylamino)pentanoic acid
CID 28170985
(2S)-2-(methoxycarbonylamino)-6-(prop-2-enoylamino)hexanoic acid
CID 71452150
H-Lys(crotonyl)-OH
CID 91811002
N2-(1-oxobutyl)-L-lysine
CID 18608203
n2-Acetyl,n6-methyllysine
CID 131864122

Frequently Asked Questions

What is the IUPAC name of 6-(butanoylamino)-2-(prop-2-enoylamino)hexanoic acid?
The IUPAC name of 6-(butanoylamino)-2-(prop-2-enoylamino)hexanoic acid (CID 135161666) is 6-(butanoylamino)-2-(prop-2-enoylamino)hexanoic acid.
What is the SMILES notation for 6-(butanoylamino)-2-(prop-2-enoylamino)hexanoic acid?
The canonical SMILES for 6-(butanoylamino)-2-(prop-2-enoylamino)hexanoic acid is C=CC(=O)NC(CCCCNC(=O)CCC)C(=O)O.
What is the InChIKey of 6-(butanoylamino)-2-(prop-2-enoylamino)hexanoic acid?
The InChIKey is YCMCTNORXNUZSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O4/c1-3-7-12(17)14-9-6-5-8-10(13(18)19)15-11(16)4-2/h4,10H,2-3,5-9H2,1H3,(H,14,17)(H,15,16)(H,18,19).
What are the key properties of 6-(butanoylamino)-2-(prop-2-enoylamino)hexanoic acid?
6-(butanoylamino)-2-(prop-2-enoylamino)hexanoic acid has a molecular weight of 270.33 g/mol, XLogP of 0.83, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(butanoylamino)-2-(prop-2-enoylamino)hexanoic acid is sourced from PubChem (CID 135161666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).