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

C12H20N4O3 — CID 77015010

IUPAC2-[(4-amino-4-methylpentanoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
SMILESCC(C)(N)CCC(=O)NC(Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C12H20N4O3/c1-12(2,13)4-3-10(17)16-9(11(18)19)5-8-6-14-7-15-8/h6-7,9H,3-5,13H2,1-2H3,(H,14,15)(H,16,17)(H,18,19)
InChIKeyPANHSSSVHIXPAU-UHFFFAOYSA-N
MW268.32 g/mol
LogP0.04
Rot. Bonds7

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

2-[(4-amino-4-methylpentanoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid (PubChem CID 77015010) has the molecular formula C12H20N4O3 and a molecular weight of 268.32 g/mol. Its IUPAC name is 2-[(4-amino-4-methylpentanoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid.

Molecular Properties

Compound Name2-[(4-amino-4-methylpentanoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
PubChem CID77015010
Molecular FormulaC12H20N4O3
Molecular Weight268.32 g/mol
Exact Mass268.15
IUPAC Name2-[(4-amino-4-methylpentanoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
SMILESCC(C)(N)CCC(=O)NC(Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C12H20N4O3/c1-12(2,13)4-3-10(17)16-9(11(18)19)5-8-6-14-7-15-8/h6-7,9H,3-5,13H2,1-2H3,(H,14,15)(H,16,17)(H,18,19)
InChIKeyPANHSSSVHIXPAU-UHFFFAOYSA-N
XLogP0.04
TPSA121.10 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
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)-2-(3-hydroxypropanoylamino)-3-(1H-imidazol-5-yl)propanoic acid
CID 14308140
5-[[1-(1H-imidazol-5-yl)-3-oxobutan-2-yl]amino]-2,2-dimethyl-5-oxopentanoic acid
CID 123583527
5-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-3,3-dimethyl-5-oxopentanoic acid
CID 129303291
(2S)-2-(4-aminobutanoylamino)-3-(1H-imidazol-5-yl)propanoic acid;2,2,2-trifluoroacetic acid
CID 162640588
2-(5-aminohexanoylamino)-3-(1H-imidazol-5-yl)propanoic acid
CID 107864229
(2R)-2-[3-(ethylamino)propanoylamino]-3-(1H-imidazol-5-yl)propanoic acid
CID 104894538
(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-[(2-amino-2-ethylbutanoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 103869361
(2R)-2-(3-acetamidopropanoylamino)-3-(1H-imidazol-5-yl)propanoic acid;2,2,2-trifluoroacetic acid
CID 163342512
(2S)-2-[(2-chloroacetyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 156779892

Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-4-methylpentanoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid?
The IUPAC name of 2-[(4-amino-4-methylpentanoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid (CID 77015010) is 2-[(4-amino-4-methylpentanoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid.
What is the SMILES notation for 2-[(4-amino-4-methylpentanoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid?
The canonical SMILES for 2-[(4-amino-4-methylpentanoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid is CC(C)(N)CCC(=O)NC(Cc1cnc[nH]1)C(=O)O.
What is the InChIKey of 2-[(4-amino-4-methylpentanoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid?
The InChIKey is PANHSSSVHIXPAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O3/c1-12(2,13)4-3-10(17)16-9(11(18)19)5-8-6-14-7-15-8/h6-7,9H,3-5,13H2,1-2H3,(H,14,15)(H,16,17)(H,18,19).
What are the key properties of 2-[(4-amino-4-methylpentanoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid?
2-[(4-amino-4-methylpentanoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid has a molecular weight of 268.32 g/mol, XLogP of 0.04, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-4-methylpentanoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid is sourced from PubChem (CID 77015010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).