(2R)-2-[(6-amino-4-ethylhexanoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid

C14H24N4O3 — CID 104894486

IUPAC(2R)-2-[(6-amino-4-ethylhexanoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
SMILESCCC(CCN)CCC(=O)N[C@H](Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C14H24N4O3/c1-2-10(5-6-15)3-4-13(19)18-12(14(20)21)7-11-8-16-9-17-11/h8-10,12H,2-7,15H2,1H3,(H,16,17)(H,18,19)(H,20,21)/t10?,12-/m1/s1
InChIKeyPWJQZBSNDHJTJW-TVKKRMFBSA-N
MW296.37 g/mol
LogP0.68
Rot. Bonds10

About (2R)-2-[(6-amino-4-ethylhexanoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid

(2R)-2-[(6-amino-4-ethylhexanoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid (PubChem CID 104894486) has the molecular formula C14H24N4O3 and a molecular weight of 296.37 g/mol. Its IUPAC name is (2R)-2-[(6-amino-4-ethylhexanoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid.

Molecular Properties

Compound Name(2R)-2-[(6-amino-4-ethylhexanoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
PubChem CID104894486
Molecular FormulaC14H24N4O3
Molecular Weight296.37 g/mol
Exact Mass296.18
IUPAC Name(2R)-2-[(6-amino-4-ethylhexanoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
SMILESCCC(CCN)CCC(=O)N[C@H](Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C14H24N4O3/c1-2-10(5-6-15)3-4-13(19)18-12(14(20)21)7-11-8-16-9-17-11/h8-10,12H,2-7,15H2,1H3,(H,16,17)(H,18,19)(H,20,21)/t10?,12-/m1/s1
InChIKeyPWJQZBSNDHJTJW-TVKKRMFBSA-N
XLogP0.68
TPSA121.10 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 50.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

2-(5-aminohexanoylamino)-3-(1H-imidazol-5-yl)propanoic acid
CID 107864229
sodium;hydride;(2S)-3-(1H-imidazol-5-yl)-2-(tetradecanoylamino)propanoic acid
CID 174767613
(2S)-2-(3-hydroxypropanoylamino)-3-(1H-imidazol-5-yl)propanoic acid
CID 14308140
(2R)-2-[3-(ethylamino)propanoylamino]-3-(1H-imidazol-5-yl)propanoic acid
CID 104894538
2-(3-aminopentanoylamino)-3-(1H-imidazol-5-yl)propanoic acid
CID 107864243
(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-(3-acetamidopropanoylamino)-3-(1H-imidazol-5-yl)propanoic acid
CID 10221026
2-[(4-amino-4-methylpentanoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 77015010
(2S)-2-[[(2S)-2-[[(2S)-2-(3-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 71587844
(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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(6-amino-4-ethylhexanoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid?
The IUPAC name of (2R)-2-[(6-amino-4-ethylhexanoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid (CID 104894486) is (2R)-2-[(6-amino-4-ethylhexanoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid.
What is the SMILES notation for (2R)-2-[(6-amino-4-ethylhexanoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid?
The canonical SMILES for (2R)-2-[(6-amino-4-ethylhexanoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid is CCC(CCN)CCC(=O)N[C@H](Cc1cnc[nH]1)C(=O)O.
What is the InChIKey of (2R)-2-[(6-amino-4-ethylhexanoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid?
The InChIKey is PWJQZBSNDHJTJW-TVKKRMFBSA-N. The full InChI is InChI=1S/C14H24N4O3/c1-2-10(5-6-15)3-4-13(19)18-12(14(20)21)7-11-8-16-9-17-11/h8-10,12H,2-7,15H2,1H3,(H,16,17)(H,18,19)(H,20,21)/t10?,12-/m1/s1.
What are the key properties of (2R)-2-[(6-amino-4-ethylhexanoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid?
(2R)-2-[(6-amino-4-ethylhexanoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid has a molecular weight of 296.37 g/mol, XLogP of 0.68, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(6-amino-4-ethylhexanoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid is sourced from PubChem (CID 104894486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).