2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]butanedioic acid

C13H24N4O6 — CID 18218444

IUPAC2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]butanedioic acid
SMILESCC(N)C(=O)NC(CCCCN)C(=O)NC(CC(=O)O)C(=O)O
InChIInChI=1S/C13H24N4O6/c1-7(15)11(20)16-8(4-2-3-5-14)12(21)17-9(13(22)23)6-10(18)19/h7-9H,2-6,14-15H2,1H3,(H,16,20)(H,17,21)(H,18,19)(H,22,23)
InChIKeySDZRIBWEVVRDQI-UHFFFAOYSA-N
MW332.36 g/mol
LogP-2.01
Rot. Bonds11

About 2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]butanedioic acid

2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]butanedioic acid (PubChem CID 18218444) has the molecular formula C13H24N4O6 and a molecular weight of 332.36 g/mol. Its IUPAC name is 2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]butanedioic acid.

Molecular Properties

Compound Name2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]butanedioic acid
PubChem CID18218444
Molecular FormulaC13H24N4O6
Molecular Weight332.36 g/mol
Exact Mass332.17
IUPAC Name2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]butanedioic acid
SMILESCC(N)C(=O)NC(CCCCN)C(=O)NC(CC(=O)O)C(=O)O
InChIInChI=1S/C13H24N4O6/c1-7(15)11(20)16-8(4-2-3-5-14)12(21)17-9(13(22)23)6-10(18)19/h7-9H,2-6,14-15H2,1H3,(H,16,20)(H,17,21)(H,18,19)(H,22,23)
InChIKeySDZRIBWEVVRDQI-UHFFFAOYSA-N
XLogP-2.01
TPSA184.84 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.36
LogP ≤ 5-2.01
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]propanoylamino]butanedioic acid
CID 18236945
2-[[6-amino-2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]hexanoyl]amino]butanedioic acid
CID 18236768
2-[[6-amino-2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]hexanoyl]amino]butanedioic acid
CID 18239152
6-amino-2-[[2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-4-carboxybutanoyl]amino]hexanoic acid
CID 18237051
6-amino-2-[[2-[[5-amino-2-(2-aminopropanoylamino)-5-oxopentanoyl]amino]-3-carboxypropanoyl]amino]hexanoic acid
CID 18235038
(2S)-7-amino-2-[[(2S)-2-aminopropanoyl]amino]heptanoic acid
CID 175695979
6-amino-2-[[6-amino-2-[2-(2-aminopropanoylamino)propanoylamino]hexanoyl]amino]hexanoic acid
CID 18232813
(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]propanoyl]amino]hexanoyl]amino]hexanoic acid
CID 134824866
6-amino-2-[[4-amino-2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]hexanoic acid
CID 18233426
6-amino-2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]hexanoic acid
CID 18218297
2-[[6-amino-2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]hexanoyl]amino]-4-methylpentanoic acid
CID 18236775
4-amino-2-[[6-amino-2-[2-(2-aminopropanoylamino)propanoylamino]hexanoyl]amino]-4-oxobutanoic acid
CID 18232804

Frequently Asked Questions

What is the IUPAC name of 2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]butanedioic acid?
The IUPAC name of 2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]butanedioic acid (CID 18218444) is 2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]butanedioic acid.
What is the SMILES notation for 2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]butanedioic acid?
The canonical SMILES for 2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]butanedioic acid is CC(N)C(=O)NC(CCCCN)C(=O)NC(CC(=O)O)C(=O)O.
What is the InChIKey of 2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]butanedioic acid?
The InChIKey is SDZRIBWEVVRDQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N4O6/c1-7(15)11(20)16-8(4-2-3-5-14)12(21)17-9(13(22)23)6-10(18)19/h7-9H,2-6,14-15H2,1H3,(H,16,20)(H,17,21)(H,18,19)(H,22,23).
What are the key properties of 2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]butanedioic acid?
2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]butanedioic acid has a molecular weight of 332.36 g/mol, XLogP of -2.01, 11 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]butanedioic acid is sourced from PubChem (CID 18218444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).