2-[[4-amino-2-(2,6-diaminohexanoylamino)-4-oxobutanoyl]amino]butanedioic acid

C14H25N5O7 — CID 18222363

IUPAC2-[[4-amino-2-(2,6-diaminohexanoylamino)-4-oxobutanoyl]amino]butanedioic acid
SMILESNCCCCC(N)C(=O)NC(CC(N)=O)C(=O)NC(CC(=O)O)C(=O)O
InChIInChI=1S/C14H25N5O7/c15-4-2-1-3-7(16)12(23)18-8(5-10(17)20)13(24)19-9(14(25)26)6-11(21)22/h7-9H,1-6,15-16H2,(H2,17,20)(H,18,23)(H,19,24)(H,21,22)(H,25,26)
InChIKeyBYPMOIFBQPEWOH-UHFFFAOYSA-N
MW375.38 g/mol
LogP-3.15
Rot. Bonds13

About 2-[[4-amino-2-(2,6-diaminohexanoylamino)-4-oxobutanoyl]amino]butanedioic acid

2-[[4-amino-2-(2,6-diaminohexanoylamino)-4-oxobutanoyl]amino]butanedioic acid (PubChem CID 18222363) has the molecular formula C14H25N5O7 and a molecular weight of 375.38 g/mol. Its IUPAC name is 2-[[4-amino-2-(2,6-diaminohexanoylamino)-4-oxobutanoyl]amino]butanedioic acid.

Molecular Properties

Compound Name2-[[4-amino-2-(2,6-diaminohexanoylamino)-4-oxobutanoyl]amino]butanedioic acid
PubChem CID18222363
Molecular FormulaC14H25N5O7
Molecular Weight375.38 g/mol
Exact Mass375.18
IUPAC Name2-[[4-amino-2-(2,6-diaminohexanoylamino)-4-oxobutanoyl]amino]butanedioic acid
SMILESNCCCCC(N)C(=O)NC(CC(N)=O)C(=O)NC(CC(=O)O)C(=O)O
InChIInChI=1S/C14H25N5O7/c15-4-2-1-3-7(16)12(23)18-8(5-10(17)20)13(24)19-9(14(25)26)6-11(21)22/h7-9H,1-6,15-16H2,(H2,17,20)(H,18,23)(H,19,24)(H,21,22)(H,25,26)
InChIKeyBYPMOIFBQPEWOH-UHFFFAOYSA-N
XLogP-3.15
TPSA227.93 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.38
LogP ≤ 5-3.15
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[[4-amino-2-(2,6-diaminohexanoylamino)-4-oxobutanoyl]amino]butanedioic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-[[(2S)-4-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]-4-oxobutanoyl]amino]butanedioic acid
CID 145456592
4-amino-2-(2,6-diaminohexanoylamino)-4-oxobutanoic acid
CID 18218223
2-[[4-amino-2-[[5-amino-2-(2,6-diaminohexanoylamino)-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]butanedioic acid
CID 18304730
6-amino-2-[[4-amino-2-[[3-carboxy-2-[(2,4-diamino-4-oxobutanoyl)amino]propanoyl]amino]-4-oxobutanoyl]amino]hexanoic acid
CID 22653326
(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
6-amino-2-[[3-carboxy-2-(2,6-diaminohexanoylamino)propanoyl]amino]hexanoic acid
CID 18411377
4-amino-2-[[6-amino-2-[[3-carboxy-2-[(2,5-diamino-5-oxopentanoyl)amino]propanoyl]amino]hexanoyl]amino]-4-oxobutanoic acid
CID 18478187
6-amino-2-[[3-carboxy-2-[[3-carboxy-2-[(2,4-diamino-4-oxobutanoyl)amino]propanoyl]amino]propanoyl]amino]hexanoic acid
CID 22653346
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]pentanedioic acid
CID 18304732
2-[[3-carboxy-2-[[2-(2,6-diaminohexanoylamino)-3-hydroxypropanoyl]amino]propanoyl]amino]butanedioic acid
CID 18308309
2-[[6-amino-2-[[4-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]-4-oxobutanoyl]amino]hexanoyl]amino]butanedioic acid
CID 18255506

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-2-(2,6-diaminohexanoylamino)-4-oxobutanoyl]amino]butanedioic acid?
The IUPAC name of 2-[[4-amino-2-(2,6-diaminohexanoylamino)-4-oxobutanoyl]amino]butanedioic acid (CID 18222363) is 2-[[4-amino-2-(2,6-diaminohexanoylamino)-4-oxobutanoyl]amino]butanedioic acid.
What is the SMILES notation for 2-[[4-amino-2-(2,6-diaminohexanoylamino)-4-oxobutanoyl]amino]butanedioic acid?
The canonical SMILES for 2-[[4-amino-2-(2,6-diaminohexanoylamino)-4-oxobutanoyl]amino]butanedioic acid is NCCCCC(N)C(=O)NC(CC(N)=O)C(=O)NC(CC(=O)O)C(=O)O.
What is the InChIKey of 2-[[4-amino-2-(2,6-diaminohexanoylamino)-4-oxobutanoyl]amino]butanedioic acid?
The InChIKey is BYPMOIFBQPEWOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N5O7/c15-4-2-1-3-7(16)12(23)18-8(5-10(17)20)13(24)19-9(14(25)26)6-11(21)22/h7-9H,1-6,15-16H2,(H2,17,20)(H,18,23)(H,19,24)(H,21,22)(H,25,26).
What are the key properties of 2-[[4-amino-2-(2,6-diaminohexanoylamino)-4-oxobutanoyl]amino]butanedioic acid?
2-[[4-amino-2-(2,6-diaminohexanoylamino)-4-oxobutanoyl]amino]butanedioic acid has a molecular weight of 375.38 g/mol, XLogP of -3.15, 13 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-2-(2,6-diaminohexanoylamino)-4-oxobutanoyl]amino]butanedioic acid is sourced from PubChem (CID 18222363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).