(2S)-2-(deuteriomethylamino)-4-methylpentanoic acid;hydrochloride

C7H16ClNO2 — CID 156767748

IUPAC(2S)-2-(deuteriomethylamino)-4-methylpentanoic acid;hydrochloride
SMILESCl.[2H]CN[C@@H](CC(C)C)C(=O)O
InChIInChI=1S/C7H15NO2.ClH/c1-5(2)4-6(8-3)7(9)10;/h5-6,8H,4H2,1-3H3,(H,9,10);1H/t6-;/m0./s1/i3D;
InChIKeyQYFWCUVWMMTENJ-QYARCOGASA-N
MW182.67 g/mol
LogP1.13
Rot. Bonds5

About (2S)-2-(deuteriomethylamino)-4-methylpentanoic acid;hydrochloride

(2S)-2-(deuteriomethylamino)-4-methylpentanoic acid;hydrochloride (PubChem CID 156767748) has the molecular formula C7H16ClNO2 and a molecular weight of 182.67 g/mol. Its IUPAC name is (2S)-2-(deuteriomethylamino)-4-methylpentanoic acid;hydrochloride.

Molecular Properties

Compound Name(2S)-2-(deuteriomethylamino)-4-methylpentanoic acid;hydrochloride
PubChem CID156767748
Molecular FormulaC7H16ClNO2
Molecular Weight182.67 g/mol
Exact Mass182.09
IUPAC Name(2S)-2-(deuteriomethylamino)-4-methylpentanoic acid;hydrochloride
SMILESCl.[2H]CN[C@@H](CC(C)C)C(=O)O
InChIInChI=1S/C7H15NO2.ClH/c1-5(2)4-6(8-3)7(9)10;/h5-6,8H,4H2,1-3H3,(H,9,10);1H/t6-;/m0./s1/i3D;
InChIKeyQYFWCUVWMMTENJ-QYARCOGASA-N
XLogP1.13
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.67
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-(deuteriooxyamino)-4-methylpentanoic acid
CID 175756244
(2S)-2-(acetyl(15N)amino)-4-methylpentanoic acid
CID 102053397
(2S)-2-[hydroxy(methyl)amino]-4-methylpentanoic acid;(2S)-4-methyl-2-(methylamino)pentanoic acid
CID 87981029
(2R)-4-methyl-2-(methylcarbamoylamino)pentanoic acid
CID 30070504
(2S)-4-methyl-2-(methylsulfanylamino)pentanoic acid
CID 142463410
(2S)-2-(carboxymethylamino)-4-methylpentanoic acid
CID 15691184
(2S)-2-[[3,5-bis[[(1S)-1-carboxy-3-methylbutyl]carbamoyl]cyclohexanecarbonyl]amino]-4-methylpentanoic acid
CID 132574091
2-[[(E)-but-2-enoyl]amino]-4-methylpentanoic acid
CID 24699814
(2S)-4-methyl-2-(methylsulfamoylamino)pentanoic acid
CID 104977832
(2S)-2-[[(1S)-1-carboxy-3-methylbutyl]carbamoyloxycarbonylamino]-4-methylpentanoic acid
CID 101271395
(2R)-4-methyl-2-(propan-2-ylsulfamoylamino)pentanoic acid
CID 104977908
(2S)-2-(2,4-dimethylpentylamino)-4-methylpentanoic acid
CID 122037109

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(deuteriomethylamino)-4-methylpentanoic acid;hydrochloride?
The IUPAC name of (2S)-2-(deuteriomethylamino)-4-methylpentanoic acid;hydrochloride (CID 156767748) is (2S)-2-(deuteriomethylamino)-4-methylpentanoic acid;hydrochloride.
What is the SMILES notation for (2S)-2-(deuteriomethylamino)-4-methylpentanoic acid;hydrochloride?
The canonical SMILES for (2S)-2-(deuteriomethylamino)-4-methylpentanoic acid;hydrochloride is Cl.[2H]CN[C@@H](CC(C)C)C(=O)O.
What is the InChIKey of (2S)-2-(deuteriomethylamino)-4-methylpentanoic acid;hydrochloride?
The InChIKey is QYFWCUVWMMTENJ-QYARCOGASA-N. The full InChI is InChI=1S/C7H15NO2.ClH/c1-5(2)4-6(8-3)7(9)10;/h5-6,8H,4H2,1-3H3,(H,9,10);1H/t6-;/m0./s1/i3D;.
What are the key properties of (2S)-2-(deuteriomethylamino)-4-methylpentanoic acid;hydrochloride?
(2S)-2-(deuteriomethylamino)-4-methylpentanoic acid;hydrochloride has a molecular weight of 182.67 g/mol, XLogP of 1.13, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(deuteriomethylamino)-4-methylpentanoic acid;hydrochloride is sourced from PubChem (CID 156767748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).