2-(5-aminohexanoylamino)-3-(1H-imidazol-5-yl)propanoic acid

C12H20N4O3 — CID 107864229

IUPAC2-(5-aminohexanoylamino)-3-(1H-imidazol-5-yl)propanoic acid
SMILESCC(N)CCCC(=O)NC(Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C12H20N4O3/c1-8(13)3-2-4-11(17)16-10(12(18)19)5-9-6-14-7-15-9/h6-8,10H,2-5,13H2,1H3,(H,14,15)(H,16,17)(H,18,19)
InChIKeyWHYRPXPAQKPKRV-UHFFFAOYSA-N
MW268.32 g/mol
LogP0.04
Rot. Bonds8

About 2-(5-aminohexanoylamino)-3-(1H-imidazol-5-yl)propanoic acid

2-(5-aminohexanoylamino)-3-(1H-imidazol-5-yl)propanoic acid (PubChem CID 107864229) has the molecular formula C12H20N4O3 and a molecular weight of 268.32 g/mol. Its IUPAC name is 2-(5-aminohexanoylamino)-3-(1H-imidazol-5-yl)propanoic acid.

Molecular Properties

Compound Name2-(5-aminohexanoylamino)-3-(1H-imidazol-5-yl)propanoic acid
PubChem CID107864229
Molecular FormulaC12H20N4O3
Molecular Weight268.32 g/mol
Exact Mass268.15
IUPAC Name2-(5-aminohexanoylamino)-3-(1H-imidazol-5-yl)propanoic acid
SMILESCC(N)CCCC(=O)NC(Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C12H20N4O3/c1-8(13)3-2-4-11(17)16-10(12(18)19)5-9-6-14-7-15-9/h6-8,10H,2-5,13H2,1H3,(H,14,15)(H,16,17)(H,18,19)
InChIKeyWHYRPXPAQKPKRV-UHFFFAOYSA-N
XLogP0.04
TPSA121.10 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 50.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-3-(1H-imidazol-5-yl)-2-[4-(propan-2-ylamino)butanoylamino]propanoic acid
CID 61173859
sodium;hydride;(2S)-3-(1H-imidazol-5-yl)-2-(tetradecanoylamino)propanoic acid
CID 174767613
(2S)-3-(1H-imidazol-5-yl)-2-(pentadecanoylamino)propanoic acid
CID 130237897
(2S)-3-(1H-imidazol-5-yl)-2-(pentacosanoylamino)propanoic acid
CID 171116857
(2R)-2-[(6-amino-4-ethylhexanoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 104894486
(2S)-2-(3-hydroxypropanoylamino)-3-(1H-imidazol-5-yl)propanoic acid
CID 14308140
2-[(4-amino-4-methylpentanoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 77015010
(2S)-2-[4-(hydrazinylmethylideneamino)butanoylamino]-3-(1H-imidazol-5-yl)propanoic acid
CID 71362423
(2S)-2-(4-aminobutanoylamino)-3-(1H-imidazol-5-yl)propanoic acid;2,2,2-trifluoroacetic acid
CID 162640588
(2R)-3-(1H-imidazol-5-yl)-2-[[2-(propan-2-ylamino)acetyl]amino]propanoic acid
CID 103870385
N-[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-4-methylpentanamide
CID 70890007
3-(1H-imidazol-5-yl)-2-[3-(1-sulfanylethylamino)propanoylamino]propanoic acid
CID 123248896

Frequently Asked Questions

What is the IUPAC name of 2-(5-aminohexanoylamino)-3-(1H-imidazol-5-yl)propanoic acid?
The IUPAC name of 2-(5-aminohexanoylamino)-3-(1H-imidazol-5-yl)propanoic acid (CID 107864229) is 2-(5-aminohexanoylamino)-3-(1H-imidazol-5-yl)propanoic acid.
What is the SMILES notation for 2-(5-aminohexanoylamino)-3-(1H-imidazol-5-yl)propanoic acid?
The canonical SMILES for 2-(5-aminohexanoylamino)-3-(1H-imidazol-5-yl)propanoic acid is CC(N)CCCC(=O)NC(Cc1cnc[nH]1)C(=O)O.
What is the InChIKey of 2-(5-aminohexanoylamino)-3-(1H-imidazol-5-yl)propanoic acid?
The InChIKey is WHYRPXPAQKPKRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O3/c1-8(13)3-2-4-11(17)16-10(12(18)19)5-9-6-14-7-15-9/h6-8,10H,2-5,13H2,1H3,(H,14,15)(H,16,17)(H,18,19).
What are the key properties of 2-(5-aminohexanoylamino)-3-(1H-imidazol-5-yl)propanoic acid?
2-(5-aminohexanoylamino)-3-(1H-imidazol-5-yl)propanoic acid has a molecular weight of 268.32 g/mol, XLogP of 0.04, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-aminohexanoylamino)-3-(1H-imidazol-5-yl)propanoic acid is sourced from PubChem (CID 107864229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).