(2S)-2-amino-3-methylbutanoic acid;2-carbamimidoyl-1,1-dimethylguanidine;hydrochloride

C9H23ClN6O2 — CID 176527635

IUPAC(2S)-2-amino-3-methylbutanoic acid;2-carbamimidoyl-1,1-dimethylguanidine;hydrochloride
SMILESCC(C)[C@H](N)C(=O)O.Cl.[H]/N=C(\N)N=C(N)N(C)C
InChIInChI=1S/C5H11NO2.C4H11N5.ClH/c1-3(2)4(6)5(7)8;1-9(2)4(7)8-3(5)6;/h3-4H,6H2,1-2H3,(H,7,8);1-2H3,(H5,5,6,7,8);1H/t4-;;/m0../s1
InChIKeyFOZAXHZURTVVSX-FHNDMYTFSA-N
MW282.78 g/mol
LogP-0.77
Rot. Bonds2

About (2S)-2-amino-3-methylbutanoic acid;2-carbamimidoyl-1,1-dimethylguanidine;hydrochloride

(2S)-2-amino-3-methylbutanoic acid;2-carbamimidoyl-1,1-dimethylguanidine;hydrochloride (PubChem CID 176527635) has the molecular formula C9H23ClN6O2 and a molecular weight of 282.78 g/mol. Its IUPAC name is (2S)-2-amino-3-methylbutanoic acid;2-carbamimidoyl-1,1-dimethylguanidine;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-3-methylbutanoic acid;2-carbamimidoyl-1,1-dimethylguanidine;hydrochloride
PubChem CID176527635
Molecular FormulaC9H23ClN6O2
Molecular Weight282.78 g/mol
Exact Mass282.16
IUPAC Name(2S)-2-amino-3-methylbutanoic acid;2-carbamimidoyl-1,1-dimethylguanidine;hydrochloride
SMILESCC(C)[C@H](N)C(=O)O.Cl.[H]/N=C(\N)N=C(N)N(C)C
InChIInChI=1S/C5H11NO2.C4H11N5.ClH/c1-3(2)4(6)5(7)8;1-9(2)4(7)8-3(5)6;/h3-4H,6H2,1-2H3,(H,7,8);1-2H3,(H5,5,6,7,8);1H/t4-;;/m0../s1
InChIKeyFOZAXHZURTVVSX-FHNDMYTFSA-N
XLogP-0.77
TPSA154.81 Ų
H-Bond Donors5
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.78
LogP ≤ 5-0.77
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-amino-4-methylpentanoic acid;2-carbamimidoyl-1,1-dimethylguanidine
CID 176521466
2-carbamimidoyl-1,1-dimethylguanidine;ethene;hydrochloride
CID 176525900
2-carbamimidoyl-1,1-dimethylguanidine;ethanol;hydrochloride
CID 176531718
2-carbamimidoyl-1,1-dimethylguanidine;hexanedioic acid
CID 176517740
2-carbamimidoyl-1,1-dimethylguanidine;dodecanoic acid
CID 176517010
2-carbamimidoyl-1,1-bis(trideuteriomethyl)guanidine;hydrochloride
CID 176516996
2-carbamimidoyl-1,1-bis(trideuteriomethyl)guanidine;hydrochloride
CID 176525164
(2R)-2-(15N)azanyl-3-methylbutanoic acid
CID 10558606
2-amino-3-phenylpropan-1-ol;2-carbamimidoyl-1,1-dimethylguanidine
CID 176541547
silver 2-amino-3-methylbutanoic acid
CID 19021116
tris((2S)-2-amino-3-methylbutanoic acid);chromium
CID 156700513
2-amino-3-methylbutanoic acid;vanadium
CID 175123177

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-methylbutanoic acid;2-carbamimidoyl-1,1-dimethylguanidine;hydrochloride?
The IUPAC name of (2S)-2-amino-3-methylbutanoic acid;2-carbamimidoyl-1,1-dimethylguanidine;hydrochloride (CID 176527635) is (2S)-2-amino-3-methylbutanoic acid;2-carbamimidoyl-1,1-dimethylguanidine;hydrochloride.
What is the SMILES notation for (2S)-2-amino-3-methylbutanoic acid;2-carbamimidoyl-1,1-dimethylguanidine;hydrochloride?
The canonical SMILES for (2S)-2-amino-3-methylbutanoic acid;2-carbamimidoyl-1,1-dimethylguanidine;hydrochloride is CC(C)[C@H](N)C(=O)O.Cl.[H]/N=C(\N)N=C(N)N(C)C.
What is the InChIKey of (2S)-2-amino-3-methylbutanoic acid;2-carbamimidoyl-1,1-dimethylguanidine;hydrochloride?
The InChIKey is FOZAXHZURTVVSX-FHNDMYTFSA-N. The full InChI is InChI=1S/C5H11NO2.C4H11N5.ClH/c1-3(2)4(6)5(7)8;1-9(2)4(7)8-3(5)6;/h3-4H,6H2,1-2H3,(H,7,8);1-2H3,(H5,5,6,7,8);1H/t4-;;/m0../s1.
What are the key properties of (2S)-2-amino-3-methylbutanoic acid;2-carbamimidoyl-1,1-dimethylguanidine;hydrochloride?
(2S)-2-amino-3-methylbutanoic acid;2-carbamimidoyl-1,1-dimethylguanidine;hydrochloride has a molecular weight of 282.78 g/mol, XLogP of -0.77, 2 rotatable bonds, 5 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-methylbutanoic acid;2-carbamimidoyl-1,1-dimethylguanidine;hydrochloride is sourced from PubChem (CID 176527635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).