(2S)-2-(deuteriomethylamino)-3-methylbutanoic acid;hydrochloride

C6H14ClNO2 — CID 139935333

IUPAC(2S)-2-(deuteriomethylamino)-3-methylbutanoic acid;hydrochloride
SMILESCl.[2H]CN[C@H](C(=O)O)C(C)C
InChIInChI=1S/C6H13NO2.ClH/c1-4(2)5(7-3)6(8)9;/h4-5,7H,1-3H3,(H,8,9);1H/t5-;/m0./s1/i3D;
InChIKeyLLAKGSVMNLYWAQ-RSYIXKDRSA-N
MW168.64 g/mol
LogP0.74
Rot. Bonds4

About (2S)-2-(deuteriomethylamino)-3-methylbutanoic acid;hydrochloride

(2S)-2-(deuteriomethylamino)-3-methylbutanoic acid;hydrochloride (PubChem CID 139935333) has the molecular formula C6H14ClNO2 and a molecular weight of 168.64 g/mol. Its IUPAC name is (2S)-2-(deuteriomethylamino)-3-methylbutanoic acid;hydrochloride.

Molecular Properties

Compound Name(2S)-2-(deuteriomethylamino)-3-methylbutanoic acid;hydrochloride
PubChem CID139935333
Molecular FormulaC6H14ClNO2
Molecular Weight168.64 g/mol
Exact Mass168.08
IUPAC Name(2S)-2-(deuteriomethylamino)-3-methylbutanoic acid;hydrochloride
SMILESCl.[2H]CN[C@H](C(=O)O)C(C)C
InChIInChI=1S/C6H13NO2.ClH/c1-4(2)5(7-3)6(8)9;/h4-5,7H,1-3H3,(H,8,9);1H/t5-;/m0./s1/i3D;
InChIKeyLLAKGSVMNLYWAQ-RSYIXKDRSA-N
XLogP0.74
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.64
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-3-methyl-2-(methylamino)butanoic acid
CID 161459292
3-methyl-2-(methylamino)butanoic acid
CID 4378
3,4-dimethyl-2-(methylamino)pentanoic acid
CID 15385160
(2S)-2-(tert-butylamino)-3-methylbutanoic acid
CID 12837673
(2S)-3-methyl-2-[(1,1,2,2-tetradeuterio-2-hydroxyethyl)amino]butanoic acid
CID 131667803
2-(3,3-dimethylbutan-2-ylamino)-3-methylbutanoic acid
CID 103265266
(2S)-2-(2-carboxypropanoylamino)-3-methylbutanoic acid
CID 122065069
(2S)-3-methyl-2-(2,2,2-trideuterioethoxycarbonylamino)butanoic acid
CID 169440059
(3S)-2-hydroxy-3-(methylamino)butanedioic acid;hydrochloride
CID 88679136
(3S)-3-hydroxy-2-(methylamino)butanoic acid
CID 130189259
3-methyl-2-(2,2,2-trifluoroethylamino)butanoic acid;hydrochloride
CID 138109921
(2S)-2-anilino-3-methylbutanoic acid;hydrochloride
CID 70534488

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(deuteriomethylamino)-3-methylbutanoic acid;hydrochloride?
The IUPAC name of (2S)-2-(deuteriomethylamino)-3-methylbutanoic acid;hydrochloride (CID 139935333) is (2S)-2-(deuteriomethylamino)-3-methylbutanoic acid;hydrochloride.
What is the SMILES notation for (2S)-2-(deuteriomethylamino)-3-methylbutanoic acid;hydrochloride?
The canonical SMILES for (2S)-2-(deuteriomethylamino)-3-methylbutanoic acid;hydrochloride is Cl.[2H]CN[C@H](C(=O)O)C(C)C.
What is the InChIKey of (2S)-2-(deuteriomethylamino)-3-methylbutanoic acid;hydrochloride?
The InChIKey is LLAKGSVMNLYWAQ-RSYIXKDRSA-N. The full InChI is InChI=1S/C6H13NO2.ClH/c1-4(2)5(7-3)6(8)9;/h4-5,7H,1-3H3,(H,8,9);1H/t5-;/m0./s1/i3D;.
What are the key properties of (2S)-2-(deuteriomethylamino)-3-methylbutanoic acid;hydrochloride?
(2S)-2-(deuteriomethylamino)-3-methylbutanoic acid;hydrochloride has a molecular weight of 168.64 g/mol, XLogP of 0.74, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(deuteriomethylamino)-3-methylbutanoic acid;hydrochloride is sourced from PubChem (CID 139935333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).