(2S)-2-amino-6-(2,5-dioxopyrrol-1-yl)hexanoic acid

C10H14N2O4 — CID 10513405

IUPAC(2S)-2-amino-6-(2,5-dioxopyrrol-1-yl)hexanoic acid
SMILESN[C@@H](CCCCN1C(=O)C=CC1=O)C(=O)O
InChIInChI=1S/C10H14N2O4/c11-7(10(15)16)3-1-2-6-12-8(13)4-5-9(12)14/h4-5,7H,1-3,6,11H2,(H,15,16)/t7-/m0/s1
InChIKeyKCLROKSDRCNGPI-ZETCQYMHSA-N
MW226.23 g/mol
LogP-0.51
Rot. Bonds6

About (2S)-2-amino-6-(2,5-dioxopyrrol-1-yl)hexanoic acid

(2S)-2-amino-6-(2,5-dioxopyrrol-1-yl)hexanoic acid (PubChem CID 10513405) has the molecular formula C10H14N2O4 and a molecular weight of 226.23 g/mol. Its IUPAC name is (2S)-2-amino-6-(2,5-dioxopyrrol-1-yl)hexanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-6-(2,5-dioxopyrrol-1-yl)hexanoic acid
PubChem CID10513405
Molecular FormulaC10H14N2O4
Molecular Weight226.23 g/mol
Exact Mass226.10
IUPAC Name(2S)-2-amino-6-(2,5-dioxopyrrol-1-yl)hexanoic acid
SMILESN[C@@H](CCCCN1C(=O)C=CC1=O)C(=O)O
InChIInChI=1S/C10H14N2O4/c11-7(10(15)16)3-1-2-6-12-8(13)4-5-9(12)14/h4-5,7H,1-3,6,11H2,(H,15,16)/t7-/m0/s1
InChIKeyKCLROKSDRCNGPI-ZETCQYMHSA-N
XLogP-0.51
TPSA100.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.23
LogP ≤ 5-0.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

6-Maleimidohexanoic acid
CID 573683
H-Lys(crotonyl)-OH
CID 91811002
Maleimidocaproic acid
CID 22352954
Crotonyllysine
CID 22838750
Acryloyllysine
CID 53855319
(2S)-6-amino-2-(but-2-enoylamino)hexanoic acid
CID 54183329
2-Amino-6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoic acid
CID 57885144
Maleimidocaproyl valine
CID 66850554
(S)-6-Acrylamido-2-aminohexanoic acid
CID 11641210
N6-(3-(2,5-Dihydro-2,5-dioxo-1H-pyrrol-1-yl)-1-oxopropyl)-L-lysine
CID 59776303
(2S)-2-[(2-aminoacetyl)amino]-6-(2,5-dioxopyrrol-1-yl)hexanoic acid;2,2,2-trifluoroacetic acid
CID 156171402
2-[(2-Aminoacetyl)amino]-6-(2,5-dioxopyrrol-1-yl)hexanoic acid;2,2,2-trifluoroacetic acid
CID 156171404

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-6-(2,5-dioxopyrrol-1-yl)hexanoic acid?
The IUPAC name of (2S)-2-amino-6-(2,5-dioxopyrrol-1-yl)hexanoic acid (CID 10513405) is (2S)-2-amino-6-(2,5-dioxopyrrol-1-yl)hexanoic acid.
What is the SMILES notation for (2S)-2-amino-6-(2,5-dioxopyrrol-1-yl)hexanoic acid?
The canonical SMILES for (2S)-2-amino-6-(2,5-dioxopyrrol-1-yl)hexanoic acid is N[C@@H](CCCCN1C(=O)C=CC1=O)C(=O)O.
What is the InChIKey of (2S)-2-amino-6-(2,5-dioxopyrrol-1-yl)hexanoic acid?
The InChIKey is KCLROKSDRCNGPI-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H14N2O4/c11-7(10(15)16)3-1-2-6-12-8(13)4-5-9(12)14/h4-5,7H,1-3,6,11H2,(H,15,16)/t7-/m0/s1.
What are the key properties of (2S)-2-amino-6-(2,5-dioxopyrrol-1-yl)hexanoic acid?
(2S)-2-amino-6-(2,5-dioxopyrrol-1-yl)hexanoic acid has a molecular weight of 226.23 g/mol, XLogP of -0.51, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-6-(2,5-dioxopyrrol-1-yl)hexanoic acid is sourced from PubChem (CID 10513405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).