(2S)-6-amino-2-[[(E)-but-2-enoyl]amino]hexanoic acid

C10H18N2O3 — CID 22838750

IUPAC(2S)-6-amino-2-[[(E)-but-2-enoyl]amino]hexanoic acid
SMILESC/C=C/C(=O)N[C@@H](CCCCN)C(=O)O
InChIInChI=1S/C10H18N2O3/c1-2-5-9(13)12-8(10(14)15)6-3-4-7-11/h2,5,8H,3-4,6-7,11H2,1H3,(H,12,13)(H,14,15)/b5-2+/t8-/m0/s1
InChIKeyPDJZTZQUVUYQRM-NCJLJLRUSA-N
MW214.26 g/mol
LogP0.26
Rot. Bonds7

About (2S)-6-amino-2-[[(E)-but-2-enoyl]amino]hexanoic acid

(2S)-6-amino-2-[[(E)-but-2-enoyl]amino]hexanoic acid (PubChem CID 22838750) has the molecular formula C10H18N2O3 and a molecular weight of 214.26 g/mol. Its IUPAC name is (2S)-6-amino-2-[[(E)-but-2-enoyl]amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-6-amino-2-[[(E)-but-2-enoyl]amino]hexanoic acid
PubChem CID22838750
Molecular FormulaC10H18N2O3
Molecular Weight214.26 g/mol
Exact Mass214.13
IUPAC Name(2S)-6-amino-2-[[(E)-but-2-enoyl]amino]hexanoic acid
SMILESC/C=C/C(=O)N[C@@H](CCCCN)C(=O)O
InChIInChI=1S/C10H18N2O3/c1-2-5-9(13)12-8(10(14)15)6-3-4-7-11/h2,5,8H,3-4,6-7,11H2,1H3,(H,12,13)(H,14,15)/b5-2+/t8-/m0/s1
InChIKeyPDJZTZQUVUYQRM-NCJLJLRUSA-N
XLogP0.26
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 50.26
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

methyl 6-amino-2-(but-2-enoylamino)hexanoate
CID 175299025
2-[[(E)-but-2-enoyl]amino]hexanoic acid
CID 43469928
(2S)-6-amino-2-(prop-1-enylamino)hexanoic acid
CID 141276887
(2S)-6-amino-2-[[(2S)-6-amino-2-methylhexanoyl]amino]hexanoic acid
CID 118056357
(2S)-6-amino-2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]hexanoic acid
CID 69482345
6-amino-2-(2-oxopropanoylamino)hexanoic acid
CID 87246065
(2S)-6-amino-2-(8-aminooctanoylamino)hexanoic acid
CID 118249963
6-amino-2-(6-aminohexanoylamino)hexanoic acid
CID 19028400
(2S)-6-amino-2-[(2-aminoacetyl)amino]hexanoic acid
CID 3080576
2-(but-2-enoylamino)-3-sulfanylpropanoic acid
CID 175605206
(2S)-6-amino-2-(3-oxobutanoylamino)hexanoic acid
CID 166492381
5-amino-2-(2,6-diaminohexanoylamino)pentanoic acid
CID 71340044

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-[[(E)-but-2-enoyl]amino]hexanoic acid?
The IUPAC name of (2S)-6-amino-2-[[(E)-but-2-enoyl]amino]hexanoic acid (CID 22838750) is (2S)-6-amino-2-[[(E)-but-2-enoyl]amino]hexanoic acid.
What is the SMILES notation for (2S)-6-amino-2-[[(E)-but-2-enoyl]amino]hexanoic acid?
The canonical SMILES for (2S)-6-amino-2-[[(E)-but-2-enoyl]amino]hexanoic acid is C/C=C/C(=O)N[C@@H](CCCCN)C(=O)O.
What is the InChIKey of (2S)-6-amino-2-[[(E)-but-2-enoyl]amino]hexanoic acid?
The InChIKey is PDJZTZQUVUYQRM-NCJLJLRUSA-N. The full InChI is InChI=1S/C10H18N2O3/c1-2-5-9(13)12-8(10(14)15)6-3-4-7-11/h2,5,8H,3-4,6-7,11H2,1H3,(H,12,13)(H,14,15)/b5-2+/t8-/m0/s1.
What are the key properties of (2S)-6-amino-2-[[(E)-but-2-enoyl]amino]hexanoic acid?
(2S)-6-amino-2-[[(E)-but-2-enoyl]amino]hexanoic acid has a molecular weight of 214.26 g/mol, XLogP of 0.26, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-amino-2-[[(E)-but-2-enoyl]amino]hexanoic acid is sourced from PubChem (CID 22838750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).