2-(5-aminohexanoylamino)pent-4-ynoic acid

C11H18N2O3 — CID 82853867

IUPAC2-(5-aminohexanoylamino)pent-4-ynoic acid
SMILESC#CCC(NC(=O)CCCC(C)N)C(=O)O
InChIInChI=1S/C11H18N2O3/c1-3-5-9(11(15)16)13-10(14)7-4-6-8(2)12/h1,8-9H,4-7,12H2,2H3,(H,13,14)(H,15,16)
InChIKeyJXJNOVYALKOVIQ-UHFFFAOYSA-N
MW226.28 g/mol
LogP0.10
Rot. Bonds7

About 2-(5-aminohexanoylamino)pent-4-ynoic acid

2-(5-aminohexanoylamino)pent-4-ynoic acid (PubChem CID 82853867) has the molecular formula C11H18N2O3 and a molecular weight of 226.28 g/mol. Its IUPAC name is 2-(5-aminohexanoylamino)pent-4-ynoic acid.

Molecular Properties

Compound Name2-(5-aminohexanoylamino)pent-4-ynoic acid
PubChem CID82853867
Molecular FormulaC11H18N2O3
Molecular Weight226.28 g/mol
Exact Mass226.13
IUPAC Name2-(5-aminohexanoylamino)pent-4-ynoic acid
SMILESC#CCC(NC(=O)CCCC(C)N)C(=O)O
InChIInChI=1S/C11H18N2O3/c1-3-5-9(11(15)16)13-10(14)7-4-6-8(2)12/h1,8-9H,4-7,12H2,2H3,(H,13,14)(H,15,16)
InChIKeyJXJNOVYALKOVIQ-UHFFFAOYSA-N
XLogP0.10
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 50.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(5-aminohexanoylamino)butanoic acid
CID 82851641
(2R)-2-(5-aminohexanoylamino)hexanedioic acid
CID 107835557
(2S)-2-(5-aminohexanoylamino)hexanoic acid
CID 107146995
2-(3-methylpentanoylamino)pent-4-ynoic acid
CID 114873842
5-amino-N-but-3-ynylhexanamide
CID 82852148
(2R)-5-amino-2-(4-aminopentanoylamino)-5-oxopentanoic acid
CID 114006011
2-(carbamoylamino)pent-4-ynoic acid
CID 56660957
2-[[(2R)-2-aminopentanoyl]amino]pent-4-ynoic acid
CID 107570339
5-amino-N-pentan-3-ylhexanamide
CID 82848944
(2S)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]hex-4-ynoic acid
CID 163193438
2-(5-aminohexanoylamino)-N,4-dimethylpentanamide
CID 82848725
2-(4-aminopentanoylamino)-5-methoxypentanoic acid
CID 81077924

Frequently Asked Questions

What is the IUPAC name of 2-(5-aminohexanoylamino)pent-4-ynoic acid?
The IUPAC name of 2-(5-aminohexanoylamino)pent-4-ynoic acid (CID 82853867) is 2-(5-aminohexanoylamino)pent-4-ynoic acid.
What is the SMILES notation for 2-(5-aminohexanoylamino)pent-4-ynoic acid?
The canonical SMILES for 2-(5-aminohexanoylamino)pent-4-ynoic acid is C#CCC(NC(=O)CCCC(C)N)C(=O)O.
What is the InChIKey of 2-(5-aminohexanoylamino)pent-4-ynoic acid?
The InChIKey is JXJNOVYALKOVIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O3/c1-3-5-9(11(15)16)13-10(14)7-4-6-8(2)12/h1,8-9H,4-7,12H2,2H3,(H,13,14)(H,15,16).
What are the key properties of 2-(5-aminohexanoylamino)pent-4-ynoic acid?
2-(5-aminohexanoylamino)pent-4-ynoic acid has a molecular weight of 226.28 g/mol, XLogP of 0.10, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-aminohexanoylamino)pent-4-ynoic acid is sourced from PubChem (CID 82853867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).