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

C12H20N4O3 — CID 104894534

IUPAC(2R)-2-(3-aminohexanoylamino)-3-(1H-imidazol-5-yl)propanoic acid
SMILESCCCC(N)CC(=O)N[C@H](Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C12H20N4O3/c1-2-3-8(13)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)/t8?,10-/m1/s1
InChIKeyZULUFZKZOSICNQ-LHIURRSHSA-N
MW268.32 g/mol
LogP0.04
Rot. Bonds8

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

(2R)-2-(3-aminohexanoylamino)-3-(1H-imidazol-5-yl)propanoic acid (PubChem CID 104894534) has the molecular formula C12H20N4O3 and a molecular weight of 268.32 g/mol. Its IUPAC name is (2R)-2-(3-aminohexanoylamino)-3-(1H-imidazol-5-yl)propanoic acid.

Molecular Properties

Compound Name(2R)-2-(3-aminohexanoylamino)-3-(1H-imidazol-5-yl)propanoic acid
PubChem CID104894534
Molecular FormulaC12H20N4O3
Molecular Weight268.32 g/mol
Exact Mass268.15
IUPAC Name(2R)-2-(3-aminohexanoylamino)-3-(1H-imidazol-5-yl)propanoic acid
SMILESCCCC(N)CC(=O)N[C@H](Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C12H20N4O3/c1-2-3-8(13)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)/t8?,10-/m1/s1
InChIKeyZULUFZKZOSICNQ-LHIURRSHSA-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

2-(3-aminopentanoylamino)-3-(1H-imidazol-5-yl)propanoic acid
CID 107864243
5-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-3-hydroxy-5-oxopentanoic acid
CID 123421350
2-(5-aminohexanoylamino)-3-(1H-imidazol-5-yl)propanoic acid
CID 107864229
(2R)-2-[[(3S)-3-amino-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 23642271
(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-[(2-ethoxyacetyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 28777519
2-[(2-amino-3-ethoxy-3-oxopropanoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 107864217
(2S)-2-[(2-chloroacetyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 156779892
sodium;hydride;(2S)-3-(1H-imidazol-5-yl)-2-(tetradecanoylamino)propanoic acid
CID 174767613
(2R)-2-[(3-amino-2-methylpropanoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 103870459
(2R)-3-(1H-imidazol-5-yl)-2-[[2-(propan-2-ylamino)acetyl]amino]propanoic acid
CID 103870385

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(3-aminohexanoylamino)-3-(1H-imidazol-5-yl)propanoic acid?
The IUPAC name of (2R)-2-(3-aminohexanoylamino)-3-(1H-imidazol-5-yl)propanoic acid (CID 104894534) is (2R)-2-(3-aminohexanoylamino)-3-(1H-imidazol-5-yl)propanoic acid.
What is the SMILES notation for (2R)-2-(3-aminohexanoylamino)-3-(1H-imidazol-5-yl)propanoic acid?
The canonical SMILES for (2R)-2-(3-aminohexanoylamino)-3-(1H-imidazol-5-yl)propanoic acid is CCCC(N)CC(=O)N[C@H](Cc1cnc[nH]1)C(=O)O.
What is the InChIKey of (2R)-2-(3-aminohexanoylamino)-3-(1H-imidazol-5-yl)propanoic acid?
The InChIKey is ZULUFZKZOSICNQ-LHIURRSHSA-N. The full InChI is InChI=1S/C12H20N4O3/c1-2-3-8(13)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)/t8?,10-/m1/s1.
What are the key properties of (2R)-2-(3-aminohexanoylamino)-3-(1H-imidazol-5-yl)propanoic acid?
(2R)-2-(3-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 (2R)-2-(3-aminohexanoylamino)-3-(1H-imidazol-5-yl)propanoic acid is sourced from PubChem (CID 104894534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).