2-[(2-amino-4-carboxybutanoyl)-(2,6-diaminohexanoyl)amino]butanedioic acid

C15H26N4O8 — CID 175480965

IUPAC2-[(2-amino-4-carboxybutanoyl)-(2,6-diaminohexanoyl)amino]butanedioic acid
SMILESNCCCCC(N)C(=O)N(C(=O)C(N)CCC(=O)O)C(CC(=O)O)C(=O)O
InChIInChI=1S/C15H26N4O8/c16-6-2-1-3-8(17)13(24)19(10(15(26)27)7-12(22)23)14(25)9(18)4-5-11(20)21/h8-10H,1-7,16-18H2,(H,20,21)(H,22,23)(H,26,27)
InChIKeyVOXFBTKOQIDUEB-UHFFFAOYSA-N
MW390.39 g/mol
LogP-2.08
Rot. Bonds13

About 2-[(2-amino-4-carboxybutanoyl)-(2,6-diaminohexanoyl)amino]butanedioic acid

2-[(2-amino-4-carboxybutanoyl)-(2,6-diaminohexanoyl)amino]butanedioic acid (PubChem CID 175480965) has the molecular formula C15H26N4O8 and a molecular weight of 390.39 g/mol. Its IUPAC name is 2-[(2-amino-4-carboxybutanoyl)-(2,6-diaminohexanoyl)amino]butanedioic acid.

Molecular Properties

Compound Name2-[(2-amino-4-carboxybutanoyl)-(2,6-diaminohexanoyl)amino]butanedioic acid
PubChem CID175480965
Molecular FormulaC15H26N4O8
Molecular Weight390.39 g/mol
Exact Mass390.18
IUPAC Name2-[(2-amino-4-carboxybutanoyl)-(2,6-diaminohexanoyl)amino]butanedioic acid
SMILESNCCCCC(N)C(=O)N(C(=O)C(N)CCC(=O)O)C(CC(=O)O)C(=O)O
InChIInChI=1S/C15H26N4O8/c16-6-2-1-3-8(17)13(24)19(10(15(26)27)7-12(22)23)14(25)9(18)4-5-11(20)21/h8-10H,1-7,16-18H2,(H,20,21)(H,22,23)(H,26,27)
InChIKeyVOXFBTKOQIDUEB-UHFFFAOYSA-N
XLogP-2.08
TPSA227.34 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.39
LogP ≤ 5-2.08
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[(2-amino-4-carboxybutanoyl)-(2,6-diaminohexanoyl)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

2-[[(2S)-6-amino-2-[bis[(2S)-2-amino-5-(diaminomethylamino)pentanoyl]amino]hexanoyl]amino]pentanedioic acid
CID 89332666
4-amino-2-[(2-amino-3-methylbutanoyl)-(2,6-diaminohexanoyl)amino]-4-oxobutanoic acid
CID 175092874
2-aminoethanol;(2S)-2-aminopentanedioic acid;(2S)-2,6-diaminohexanoic acid
CID 175329719
bis(butanedioic acid);2,6-diaminohexanoic acid
CID 87800370
2-aminopentanedioic acid;2,5-diaminopentanoic acid
CID 22007993
(2R)-2-aminobutanedioic acid;(2R)-2,6-diaminohexanoic acid
CID 133109130
2-aminobutanedioic acid;bis(2,6-diaminohexanoic acid)
CID 138592337
bis(4-aminobutanoic acid);2,6-diaminohexanoic acid
CID 174697274
(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]-pentylamino]butanedioic acid
CID 122459715
(2S)-6-amino-2-[[(2R)-2-amino-4-carboxybutanoyl]amino]hexanoic acid
CID 90943768
2-[acetyl-(2-amino-3-carboxypropanoyl)amino]pentanedioic acid
CID 11989787
2,6-diamino(1,2,3,4,5,6-13C6)hexanoic acid
CID 155890004

Frequently Asked Questions

What is the IUPAC name of 2-[(2-amino-4-carboxybutanoyl)-(2,6-diaminohexanoyl)amino]butanedioic acid?
The IUPAC name of 2-[(2-amino-4-carboxybutanoyl)-(2,6-diaminohexanoyl)amino]butanedioic acid (CID 175480965) is 2-[(2-amino-4-carboxybutanoyl)-(2,6-diaminohexanoyl)amino]butanedioic acid.
What is the SMILES notation for 2-[(2-amino-4-carboxybutanoyl)-(2,6-diaminohexanoyl)amino]butanedioic acid?
The canonical SMILES for 2-[(2-amino-4-carboxybutanoyl)-(2,6-diaminohexanoyl)amino]butanedioic acid is NCCCCC(N)C(=O)N(C(=O)C(N)CCC(=O)O)C(CC(=O)O)C(=O)O.
What is the InChIKey of 2-[(2-amino-4-carboxybutanoyl)-(2,6-diaminohexanoyl)amino]butanedioic acid?
The InChIKey is VOXFBTKOQIDUEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N4O8/c16-6-2-1-3-8(17)13(24)19(10(15(26)27)7-12(22)23)14(25)9(18)4-5-11(20)21/h8-10H,1-7,16-18H2,(H,20,21)(H,22,23)(H,26,27).
What are the key properties of 2-[(2-amino-4-carboxybutanoyl)-(2,6-diaminohexanoyl)amino]butanedioic acid?
2-[(2-amino-4-carboxybutanoyl)-(2,6-diaminohexanoyl)amino]butanedioic acid has a molecular weight of 390.39 g/mol, XLogP of -2.08, 13 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-amino-4-carboxybutanoyl)-(2,6-diaminohexanoyl)amino]butanedioic acid is sourced from PubChem (CID 175480965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).