(2S)-6-amino-2-[methyl(prop-2-enoyl)amino]hexanoic acid

C10H18N2O3 — CID 54255478

IUPAC(2S)-6-amino-2-[methyl(prop-2-enoyl)amino]hexanoic acid
SMILESC=CC(=O)N(C)[C@@H](CCCCN)C(=O)O
InChIInChI=1S/C10H18N2O3/c1-3-9(13)12(2)8(10(14)15)6-4-5-7-11/h3,8H,1,4-7,11H2,2H3,(H,14,15)/t8-/m0/s1
InChIKeyQZSXSDHMYKSPGA-QMMMGPOBSA-N
MW214.26 g/mol
LogP0.21
Rot. Bonds7

About (2S)-6-amino-2-[methyl(prop-2-enoyl)amino]hexanoic acid

(2S)-6-amino-2-[methyl(prop-2-enoyl)amino]hexanoic acid (PubChem CID 54255478) has the molecular formula C10H18N2O3 and a molecular weight of 214.26 g/mol. Its IUPAC name is (2S)-6-amino-2-[methyl(prop-2-enoyl)amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-6-amino-2-[methyl(prop-2-enoyl)amino]hexanoic acid
PubChem CID54255478
Molecular FormulaC10H18N2O3
Molecular Weight214.26 g/mol
Exact Mass214.13
IUPAC Name(2S)-6-amino-2-[methyl(prop-2-enoyl)amino]hexanoic acid
SMILESC=CC(=O)N(C)[C@@H](CCCCN)C(=O)O
InChIInChI=1S/C10H18N2O3/c1-3-9(13)12(2)8(10(14)15)6-4-5-7-11/h3,8H,1,4-7,11H2,2H3,(H,14,15)/t8-/m0/s1
InChIKeyQZSXSDHMYKSPGA-QMMMGPOBSA-N
XLogP0.21
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 50.21
H-Bond Donors ≤ 52
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
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
Kacme
CID 168451628
N2-(1-oxobutyl)-L-lysine
CID 18608203
n2-Acetyl,n6-methyllysine
CID 131864122
Caprooyl lysine
CID 9816286
(S)-2-Amino-6-methacrylamidohexanoic acid
CID 18391586

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-[methyl(prop-2-enoyl)amino]hexanoic acid?
The IUPAC name of (2S)-6-amino-2-[methyl(prop-2-enoyl)amino]hexanoic acid (CID 54255478) is (2S)-6-amino-2-[methyl(prop-2-enoyl)amino]hexanoic acid.
What is the SMILES notation for (2S)-6-amino-2-[methyl(prop-2-enoyl)amino]hexanoic acid?
The canonical SMILES for (2S)-6-amino-2-[methyl(prop-2-enoyl)amino]hexanoic acid is C=CC(=O)N(C)[C@@H](CCCCN)C(=O)O.
What is the InChIKey of (2S)-6-amino-2-[methyl(prop-2-enoyl)amino]hexanoic acid?
The InChIKey is QZSXSDHMYKSPGA-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H18N2O3/c1-3-9(13)12(2)8(10(14)15)6-4-5-7-11/h3,8H,1,4-7,11H2,2H3,(H,14,15)/t8-/m0/s1.
What are the key properties of (2S)-6-amino-2-[methyl(prop-2-enoyl)amino]hexanoic acid?
(2S)-6-amino-2-[methyl(prop-2-enoyl)amino]hexanoic acid has a molecular weight of 214.26 g/mol, XLogP of 0.21, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-amino-2-[methyl(prop-2-enoyl)amino]hexanoic acid is sourced from PubChem (CID 54255478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).