2-amino-4-methylpentanoic acid;2-(1H-imidazol-5-yl)ethanamine

C11H22N4O2 — CID 174496093

IUPAC2-amino-4-methylpentanoic acid;2-(1H-imidazol-5-yl)ethanamine
SMILESCC(C)CC(N)C(=O)O.NCCc1cnc[nH]1
InChIInChI=1S/C6H13NO2.C5H9N3/c1-4(2)3-5(7)6(8)9;6-2-1-5-3-7-4-8-5/h4-5H,3,7H2,1-2H3,(H,8,9);3-4H,1-2,6H2,(H,7,8)
InChIKeyBVFQBLAQRAGJCU-UHFFFAOYSA-N
MW242.32 g/mol
LogP0.36
Rot. Bonds5

About 2-amino-4-methylpentanoic acid;2-(1H-imidazol-5-yl)ethanamine

2-amino-4-methylpentanoic acid;2-(1H-imidazol-5-yl)ethanamine (PubChem CID 174496093) has the molecular formula C11H22N4O2 and a molecular weight of 242.32 g/mol. Its IUPAC name is 2-amino-4-methylpentanoic acid;2-(1H-imidazol-5-yl)ethanamine.

Molecular Properties

Compound Name2-amino-4-methylpentanoic acid;2-(1H-imidazol-5-yl)ethanamine
PubChem CID174496093
Molecular FormulaC11H22N4O2
Molecular Weight242.32 g/mol
Exact Mass242.17
IUPAC Name2-amino-4-methylpentanoic acid;2-(1H-imidazol-5-yl)ethanamine
SMILESCC(C)CC(N)C(=O)O.NCCc1cnc[nH]1
InChIInChI=1S/C6H13NO2.C5H9N3/c1-4(2)3-5(7)6(8)9;6-2-1-5-3-7-4-8-5/h4-5H,3,7H2,1-2H3,(H,8,9);3-4H,1-2,6H2,(H,7,8)
InChIKeyBVFQBLAQRAGJCU-UHFFFAOYSA-N
XLogP0.36
TPSA118.02 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 50.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-3-(1H-imidazol-5-yl)propanoic acid;2-amino-4-methylpentanoic acid;2-amino-3-phenylpropanoic acid
CID 175083689
2-amino-5-(diaminomethylideneamino)pentanoic acid;2-amino-3-(1H-imidazol-5-yl)propanoic acid;2-amino-4-methylpentanoic acid;azane;2,6-diaminohexanoic acid
CID 174366259
(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;(2S)-2-amino-4-methylpentanoic acid;(2S,3S)-2-amino-3-methylpentanoic acid;(2S)-2,6-diaminohexanoic acid
CID 160908461
(2S)-2-amino-3-((2,4-13C2)1H-imidazol-5-yl)(113C)propanoic acid
CID 102176482
(2R)-2-[(2-amino-4-methylpentanoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 103870414
ethane-1,2-diamine;2-(1H-imidazol-5-yl)ethanamine
CID 174826915
2-(1H-imidazol-5-yl)ethanamine;dihydrofluoride
CID 67652425
(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;(2S)-2-amino-4-methylpentanoic acid;2-benzamidoacetic acid
CID 66911727
(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;gallane
CID 173470688
2-amino-3-(1H-imidazol-5-yl)propanoic acid;titanium
CID 88748580
(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;mercury
CID 174719517
(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;sulfane
CID 158124498

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-methylpentanoic acid;2-(1H-imidazol-5-yl)ethanamine?
The IUPAC name of 2-amino-4-methylpentanoic acid;2-(1H-imidazol-5-yl)ethanamine (CID 174496093) is 2-amino-4-methylpentanoic acid;2-(1H-imidazol-5-yl)ethanamine.
What is the SMILES notation for 2-amino-4-methylpentanoic acid;2-(1H-imidazol-5-yl)ethanamine?
The canonical SMILES for 2-amino-4-methylpentanoic acid;2-(1H-imidazol-5-yl)ethanamine is CC(C)CC(N)C(=O)O.NCCc1cnc[nH]1.
What is the InChIKey of 2-amino-4-methylpentanoic acid;2-(1H-imidazol-5-yl)ethanamine?
The InChIKey is BVFQBLAQRAGJCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13NO2.C5H9N3/c1-4(2)3-5(7)6(8)9;6-2-1-5-3-7-4-8-5/h4-5H,3,7H2,1-2H3,(H,8,9);3-4H,1-2,6H2,(H,7,8).
What are the key properties of 2-amino-4-methylpentanoic acid;2-(1H-imidazol-5-yl)ethanamine?
2-amino-4-methylpentanoic acid;2-(1H-imidazol-5-yl)ethanamine has a molecular weight of 242.32 g/mol, XLogP of 0.36, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-methylpentanoic acid;2-(1H-imidazol-5-yl)ethanamine is sourced from PubChem (CID 174496093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).