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

C12H20N4O3 — CID 18218219

IUPAC2-[(2-amino-3-methylpentanoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
SMILESCCC(C)C(N)C(=O)NC(Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C12H20N4O3/c1-3-7(2)10(13)11(17)16-9(12(18)19)4-8-5-14-6-15-8/h5-7,9-10H,3-4,13H2,1-2H3,(H,14,15)(H,16,17)(H,18,19)
InChIKeyQNBYCZTZNOVDMI-UHFFFAOYSA-N
MW268.32 g/mol
LogP-0.10
Rot. Bonds7

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

2-[(2-amino-3-methylpentanoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid (PubChem CID 18218219) has the molecular formula C12H20N4O3 and a molecular weight of 268.32 g/mol. Its IUPAC name is 2-[(2-amino-3-methylpentanoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid.

Molecular Properties

Compound Name2-[(2-amino-3-methylpentanoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
PubChem CID18218219
Molecular FormulaC12H20N4O3
Molecular Weight268.32 g/mol
Exact Mass268.15
IUPAC Name2-[(2-amino-3-methylpentanoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
SMILESCCC(C)C(N)C(=O)NC(Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C12H20N4O3/c1-3-7(2)10(13)11(17)16-9(12(18)19)4-8-5-14-6-15-8/h5-7,9-10H,3-4,13H2,1-2H3,(H,14,15)(H,16,17)(H,18,19)
InChIKeyQNBYCZTZNOVDMI-UHFFFAOYSA-N
XLogP-0.10
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 ≤ 5-0.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-amino-3-methylpentanoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid?
The IUPAC name of 2-[(2-amino-3-methylpentanoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid (CID 18218219) is 2-[(2-amino-3-methylpentanoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid.
What is the SMILES notation for 2-[(2-amino-3-methylpentanoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid?
The canonical SMILES for 2-[(2-amino-3-methylpentanoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid is CCC(C)C(N)C(=O)NC(Cc1cnc[nH]1)C(=O)O.
What is the InChIKey of 2-[(2-amino-3-methylpentanoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid?
The InChIKey is QNBYCZTZNOVDMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O3/c1-3-7(2)10(13)11(17)16-9(12(18)19)4-8-5-14-6-15-8/h5-7,9-10H,3-4,13H2,1-2H3,(H,14,15)(H,16,17)(H,18,19).
What are the key properties of 2-[(2-amino-3-methylpentanoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid?
2-[(2-amino-3-methylpentanoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid has a molecular weight of 268.32 g/mol, XLogP of -0.10, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-amino-3-methylpentanoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid is sourced from PubChem (CID 18218219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).