2-(2-methylprop-2-enoylamino)hexanoic acid

C10H17NO3 — CID 18798140

IUPAC2-(2-methylprop-2-enoylamino)hexanoic acid
SMILESC=C(C)C(=O)NC(CCCC)C(=O)O
InChIInChI=1S/C10H17NO3/c1-4-5-6-8(10(13)14)11-9(12)7(2)3/h8H,2,4-6H2,1,3H3,(H,11,12)(H,13,14)
InChIKeyXQFFLKMIUCACMI-UHFFFAOYSA-N
MW199.25 g/mol
LogP1.32
Rot. Bonds6

About 2-(2-methylprop-2-enoylamino)hexanoic acid

2-(2-methylprop-2-enoylamino)hexanoic acid (PubChem CID 18798140) has the molecular formula C10H17NO3 and a molecular weight of 199.25 g/mol. Its IUPAC name is 2-(2-methylprop-2-enoylamino)hexanoic acid.

Molecular Properties

Compound Name2-(2-methylprop-2-enoylamino)hexanoic acid
PubChem CID18798140
Molecular FormulaC10H17NO3
Molecular Weight199.25 g/mol
Exact Mass199.12
IUPAC Name2-(2-methylprop-2-enoylamino)hexanoic acid
SMILESC=C(C)C(=O)NC(CCCC)C(=O)O
InChIInChI=1S/C10H17NO3/c1-4-5-6-8(10(13)14)11-9(12)7(2)3/h8H,2,4-6H2,1,3H3,(H,11,12)(H,13,14)
InChIKeyXQFFLKMIUCACMI-UHFFFAOYSA-N
XLogP1.32
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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
N-Acetyl-dl-norleucine
CID 306142
N-Acetyl-D-norleucine
CID 6995106
(S)-2-Acetamidohexanoic acid
CID 6995109
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
6-Methacrylamidohexanoic acid
CID 100977
N2-(1-oxobutyl)-L-lysine
CID 18608203

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylprop-2-enoylamino)hexanoic acid?
The IUPAC name of 2-(2-methylprop-2-enoylamino)hexanoic acid (CID 18798140) is 2-(2-methylprop-2-enoylamino)hexanoic acid.
What is the SMILES notation for 2-(2-methylprop-2-enoylamino)hexanoic acid?
The canonical SMILES for 2-(2-methylprop-2-enoylamino)hexanoic acid is C=C(C)C(=O)NC(CCCC)C(=O)O.
What is the InChIKey of 2-(2-methylprop-2-enoylamino)hexanoic acid?
The InChIKey is XQFFLKMIUCACMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO3/c1-4-5-6-8(10(13)14)11-9(12)7(2)3/h8H,2,4-6H2,1,3H3,(H,11,12)(H,13,14).
What are the key properties of 2-(2-methylprop-2-enoylamino)hexanoic acid?
2-(2-methylprop-2-enoylamino)hexanoic acid has a molecular weight of 199.25 g/mol, XLogP of 1.32, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylprop-2-enoylamino)hexanoic acid is sourced from PubChem (CID 18798140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).