4-amino-2-(2,6-diaminohexanoylamino)-4-oxobutanoic acid

C10H20N4O4 — CID 18218223

IUPAC4-amino-2-(2,6-diaminohexanoylamino)-4-oxobutanoic acid
SMILESNCCCCC(N)C(=O)NC(CC(N)=O)C(=O)O
InChIInChI=1S/C10H20N4O4/c11-4-2-1-3-6(12)9(16)14-7(10(17)18)5-8(13)15/h6-7H,1-5,11-12H2,(H2,13,15)(H,14,16)(H,17,18)
InChIKeyJPNRPAJITHRXRH-UHFFFAOYSA-N
MW260.29 g/mol
LogP-2.11
Rot. Bonds9

About 4-amino-2-(2,6-diaminohexanoylamino)-4-oxobutanoic acid

4-amino-2-(2,6-diaminohexanoylamino)-4-oxobutanoic acid (PubChem CID 18218223) has the molecular formula C10H20N4O4 and a molecular weight of 260.29 g/mol. Its IUPAC name is 4-amino-2-(2,6-diaminohexanoylamino)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-amino-2-(2,6-diaminohexanoylamino)-4-oxobutanoic acid
PubChem CID18218223
Molecular FormulaC10H20N4O4
Molecular Weight260.29 g/mol
Exact Mass260.15
IUPAC Name4-amino-2-(2,6-diaminohexanoylamino)-4-oxobutanoic acid
SMILESNCCCCC(N)C(=O)NC(CC(N)=O)C(=O)O
InChIInChI=1S/C10H20N4O4/c11-4-2-1-3-6(12)9(16)14-7(10(17)18)5-8(13)15/h6-7H,1-5,11-12H2,(H2,13,15)(H,14,16)(H,17,18)
InChIKeyJPNRPAJITHRXRH-UHFFFAOYSA-N
XLogP-2.11
TPSA161.53 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 5-2.11
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[[(2S)-4-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]-4-oxobutanoyl]amino]butanedioic acid
CID 145456592
2-[[4-amino-2-(2,6-diaminohexanoylamino)-4-oxobutanoyl]amino]butanedioic acid
CID 18222363
4-amino-2-[[2-(2,6-diaminohexanoylamino)-3-sulfanylpropanoyl]amino]-4-oxobutanoic acid
CID 18222400
2-[[4-amino-2-[[5-amino-2-(2,6-diaminohexanoylamino)-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]butanedioic acid
CID 18304730
2-[[4-amino-2-[[6-amino-2-(2,6-diaminohexanoylamino)hexanoyl]amino]-4-oxobutanoyl]amino]-3-sulfanylpropanoic acid
CID 18306706
2-[[4-amino-2-[[4-amino-2-(2,6-diaminohexanoylamino)-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]propanoic acid
CID 18303145
4-amino-2-[[6-amino-2-[[5-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoyl]amino]hexanoyl]amino]-4-oxobutanoic acid
CID 18479383
2-[[4-amino-2-[[5-amino-2-(2,6-diaminohexanoylamino)-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]pentanedioic acid
CID 18304732
4-amino-2-[[5-amino-2-[[2-(2,6-diaminohexanoylamino)-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoic acid
CID 18308368
5-amino-2-(2,6-diaminohexanoylamino)pentanoic acid
CID 71340044
(2S)-6-amino-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-4-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-3-carboxypropanoyl]amino]hexanoic acid
CID 3082794
4-amino-2-[[6-amino-2-[[2-(2,6-diaminohexanoylamino)-3-methylbutanoyl]amino]hexanoyl]amino]-4-oxobutanoic acid
CID 18310063

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(2,6-diaminohexanoylamino)-4-oxobutanoic acid?
The IUPAC name of 4-amino-2-(2,6-diaminohexanoylamino)-4-oxobutanoic acid (CID 18218223) is 4-amino-2-(2,6-diaminohexanoylamino)-4-oxobutanoic acid.
What is the SMILES notation for 4-amino-2-(2,6-diaminohexanoylamino)-4-oxobutanoic acid?
The canonical SMILES for 4-amino-2-(2,6-diaminohexanoylamino)-4-oxobutanoic acid is NCCCCC(N)C(=O)NC(CC(N)=O)C(=O)O.
What is the InChIKey of 4-amino-2-(2,6-diaminohexanoylamino)-4-oxobutanoic acid?
The InChIKey is JPNRPAJITHRXRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N4O4/c11-4-2-1-3-6(12)9(16)14-7(10(17)18)5-8(13)15/h6-7H,1-5,11-12H2,(H2,13,15)(H,14,16)(H,17,18).
What are the key properties of 4-amino-2-(2,6-diaminohexanoylamino)-4-oxobutanoic acid?
4-amino-2-(2,6-diaminohexanoylamino)-4-oxobutanoic acid has a molecular weight of 260.29 g/mol, XLogP of -2.11, 9 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-(2,6-diaminohexanoylamino)-4-oxobutanoic acid is sourced from PubChem (CID 18218223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).