6-amino-2-(2-oxopropanoylamino)hexanoic acid

C9H16N2O4 — CID 87246065

IUPAC6-amino-2-(2-oxopropanoylamino)hexanoic acid
SMILESCC(=O)C(=O)NC(CCCCN)C(=O)O
InChIInChI=1S/C9H16N2O4/c1-6(12)8(13)11-7(9(14)15)4-2-3-5-10/h7H,2-5,10H2,1H3,(H,11,13)(H,14,15)
InChIKeyJCCVFWUSFMHJEO-UHFFFAOYSA-N
MW216.24 g/mol
LogP-0.73
Rot. Bonds7

About 6-amino-2-(2-oxopropanoylamino)hexanoic acid

6-amino-2-(2-oxopropanoylamino)hexanoic acid (PubChem CID 87246065) has the molecular formula C9H16N2O4 and a molecular weight of 216.24 g/mol. Its IUPAC name is 6-amino-2-(2-oxopropanoylamino)hexanoic acid.

Molecular Properties

Compound Name6-amino-2-(2-oxopropanoylamino)hexanoic acid
PubChem CID87246065
Molecular FormulaC9H16N2O4
Molecular Weight216.24 g/mol
Exact Mass216.11
IUPAC Name6-amino-2-(2-oxopropanoylamino)hexanoic acid
SMILESCC(=O)C(=O)NC(CCCCN)C(=O)O
InChIInChI=1S/C9H16N2O4/c1-6(12)8(13)11-7(9(14)15)4-2-3-5-10/h7H,2-5,10H2,1H3,(H,11,13)(H,14,15)
InChIKeyJCCVFWUSFMHJEO-UHFFFAOYSA-N
XLogP-0.73
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 5-0.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-6-amino-2-(3-oxobutanoylamino)hexanoic acid
CID 166492381
2-acetamido-6-aminohexanoic acid;2-aminoacetic acid
CID 174935142
(2S)-6-amino-2-[[(2S)-6-amino-2-methylhexanoyl]amino]hexanoic acid
CID 118056357
(2R)-6-amino-2-(hydroxyamino)hexanoic acid
CID 87193141
(2S)-6-amino-2-[(2-aminoacetyl)amino]hexanoic acid
CID 3080576
(2S)-7-amino-2-[[(2S)-2-aminopropanoyl]amino]heptanoic acid
CID 175695979
(2S)-6-amino-2-(methylamino)hexanoic acid;dihydrochloride
CID 22872767
(2S)-6-amino-2-(8-aminooctanoylamino)hexanoic acid
CID 118249963
acetic acid;(2S)-6-amino-2-(ethylamino)hexanoic acid
CID 162326558
6-amino-2-(6-aminohexanoylamino)hexanoic acid
CID 19028400
(2S)-6-amino-2-(hydroxyamino)hexanoic acid;propanoic acid
CID 118384370
(2S)-6-amino-2-[[(E)-but-2-enoyl]amino]hexanoic acid
CID 22838750

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-(2-oxopropanoylamino)hexanoic acid?
The IUPAC name of 6-amino-2-(2-oxopropanoylamino)hexanoic acid (CID 87246065) is 6-amino-2-(2-oxopropanoylamino)hexanoic acid.
What is the SMILES notation for 6-amino-2-(2-oxopropanoylamino)hexanoic acid?
The canonical SMILES for 6-amino-2-(2-oxopropanoylamino)hexanoic acid is CC(=O)C(=O)NC(CCCCN)C(=O)O.
What is the InChIKey of 6-amino-2-(2-oxopropanoylamino)hexanoic acid?
The InChIKey is JCCVFWUSFMHJEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O4/c1-6(12)8(13)11-7(9(14)15)4-2-3-5-10/h7H,2-5,10H2,1H3,(H,11,13)(H,14,15).
What are the key properties of 6-amino-2-(2-oxopropanoylamino)hexanoic acid?
6-amino-2-(2-oxopropanoylamino)hexanoic acid has a molecular weight of 216.24 g/mol, XLogP of -0.73, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-(2-oxopropanoylamino)hexanoic acid is sourced from PubChem (CID 87246065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).