(2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoic acid;hydrochloride

C7H12ClN3O2 — CID 18611837

IUPAC(2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoic acid;hydrochloride
SMILESCN[C@@H](Cc1cnc[nH]1)C(=O)O.Cl
InChIInChI=1S/C7H11N3O2.ClH/c1-8-6(7(11)12)2-5-3-9-4-10-5;/h3-4,6,8H,2H2,1H3,(H,9,10)(H,11,12);1H/t6-;/m0./s1
InChIKeyQQCAMJPAJDEDCG-RGMNGODLSA-N
MW205.65 g/mol
LogP0.05
Rot. Bonds4

About (2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoic acid;hydrochloride

(2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoic acid;hydrochloride (PubChem CID 18611837) has the molecular formula C7H12ClN3O2 and a molecular weight of 205.65 g/mol. Its IUPAC name is (2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoic acid;hydrochloride.

Molecular Properties

Compound Name(2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoic acid;hydrochloride
PubChem CID18611837
Molecular FormulaC7H12ClN3O2
Molecular Weight205.65 g/mol
Exact Mass205.06
IUPAC Name(2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoic acid;hydrochloride
SMILESCN[C@@H](Cc1cnc[nH]1)C(=O)O.Cl
InChIInChI=1S/C7H11N3O2.ClH/c1-8-6(7(11)12)2-5-3-9-4-10-5;/h3-4,6,8H,2H2,1H3,(H,9,10)(H,11,12);1H/t6-;/m0./s1
InChIKeyQQCAMJPAJDEDCG-RGMNGODLSA-N
XLogP0.05
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.65
LogP ≤ 50.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-5-amino-2-(methylamino)-5-oxopentanoic acid;(2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoic acid;(2S)-2-(methylamino)pentanedioic acid
CID 158077754
[3-(1H-imidazol-5-yl)-2-(methylamino)propanoyl] 3-(1H-imidazol-5-yl)-2-(methylamino)propanoate
CID 175257691
methyl (2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoate
CID 7020801
CID 162305209
CID 162305209
ethyl (2R)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoate
CID 130225450
(2S)-2-(carbonochloridoylamino)-3-(1H-imidazol-5-yl)propanoic acid
CID 175906172
(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoyl]amino]propanamide
CID 58213399
(2R)-2-(ethylsulfonylamino)-3-(1H-imidazol-5-yl)propanoic acid
CID 30053681
(2S)-2-[2-[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]hydrazinyl]-3-methylbutanoic acid
CID 175768754
(2S)-2-(ethylcarbamoylamino)-3-(1H-imidazol-5-yl)propanoic acid
CID 61188865
(2S)-3-(1H-imidazol-5-yl)-2-(2-nitrosopropanoylamino)propanoic acid
CID 88923241
2-[(2-amino-2-ethylbutanoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 103869361

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoic acid;hydrochloride?
The IUPAC name of (2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoic acid;hydrochloride (CID 18611837) is (2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoic acid;hydrochloride.
What is the SMILES notation for (2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoic acid;hydrochloride?
The canonical SMILES for (2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoic acid;hydrochloride is CN[C@@H](Cc1cnc[nH]1)C(=O)O.Cl.
What is the InChIKey of (2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoic acid;hydrochloride?
The InChIKey is QQCAMJPAJDEDCG-RGMNGODLSA-N. The full InChI is InChI=1S/C7H11N3O2.ClH/c1-8-6(7(11)12)2-5-3-9-4-10-5;/h3-4,6,8H,2H2,1H3,(H,9,10)(H,11,12);1H/t6-;/m0./s1.
What are the key properties of (2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoic acid;hydrochloride?
(2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoic acid;hydrochloride has a molecular weight of 205.65 g/mol, XLogP of 0.05, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoic acid;hydrochloride is sourced from PubChem (CID 18611837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).