(2R)-2-amino-2-methylhexanoic acid;(2R)-2-benzamido-2-methylhexanoic acid;hydrochloride

C21H35ClN2O5 — CID 167595361

IUPAC(2R)-2-amino-2-methylhexanoic acid;(2R)-2-benzamido-2-methylhexanoic acid;hydrochloride
SMILESCCCC[C@@](C)(N)C(=O)O.CCCC[C@@](C)(NC(=O)c1ccccc1)C(=O)O.Cl
InChIInChI=1S/C14H19NO3.C7H15NO2.ClH/c1-3-4-10-14(2,13(17)18)15-12(16)11-8-6-5-7-9-11;1-3-4-5-7(2,8)6(9)10;/h5-9H,3-4,10H2,1-2H3,(H,15,16)(H,17,18);3-5,8H2,1-2H3,(H,9,10);1H/t14-;7-;/m11./s1
InChIKeyAHOLKHHFHPWEMU-UVQCLHBPSA-N
MW430.97 g/mol
LogP3.85
Rot. Bonds10

About (2R)-2-amino-2-methylhexanoic acid;(2R)-2-benzamido-2-methylhexanoic acid;hydrochloride

(2R)-2-amino-2-methylhexanoic acid;(2R)-2-benzamido-2-methylhexanoic acid;hydrochloride (PubChem CID 167595361) has the molecular formula C21H35ClN2O5 and a molecular weight of 430.97 g/mol. Its IUPAC name is (2R)-2-amino-2-methylhexanoic acid;(2R)-2-benzamido-2-methylhexanoic acid;hydrochloride.

Molecular Properties

Compound Name(2R)-2-amino-2-methylhexanoic acid;(2R)-2-benzamido-2-methylhexanoic acid;hydrochloride
PubChem CID167595361
Molecular FormulaC21H35ClN2O5
Molecular Weight430.97 g/mol
Exact Mass430.22
IUPAC Name(2R)-2-amino-2-methylhexanoic acid;(2R)-2-benzamido-2-methylhexanoic acid;hydrochloride
SMILESCCCC[C@@](C)(N)C(=O)O.CCCC[C@@](C)(NC(=O)c1ccccc1)C(=O)O.Cl
InChIInChI=1S/C14H19NO3.C7H15NO2.ClH/c1-3-4-10-14(2,13(17)18)15-12(16)11-8-6-5-7-9-11;1-3-4-5-7(2,8)6(9)10;/h5-9H,3-4,10H2,1-2H3,(H,15,16)(H,17,18);3-5,8H2,1-2H3,(H,9,10);1H/t14-;7-;/m11./s1
InChIKeyAHOLKHHFHPWEMU-UVQCLHBPSA-N
XLogP3.85
TPSA129.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.97
LogP ≤ 53.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

N-(5-methyldodecan-5-yl)benzamide
CID 130355979
methyl (2S)-2-benzamido-2-methylpentanoate
CID 141268711
2-amino-2-methyl-N-phenylhexanamide
CID 170712188
3-amino-3-benzamido-2,2-dimethylbutanoic acid
CID 70321321
1-N',3-N'-dibenzoyl-2,2-dibutylpropanedihydrazide
CID 134124725
2-phenylhexan-2-ylurea
CID 121306915
N-[(2S)-2-amino-1-oxopropan-2-yl]benzamide
CID 174758628
2-[(3-ethoxybenzoyl)amino]-2-methylpentanoic acid
CID 119192325
2-methyl-2-[(3-methylsulfonylbenzoyl)amino]pentanoic acid
CID 43618545
2-(1H-indazole-3-carbonylamino)-2-methyloctanoic acid
CID 170858371
2-[(3,5-dihydroxybenzoyl)amino]-2-methylpentanoic acid
CID 107702413
N-[2-[(2-amino-2-methylpentanoyl)amino]ethyl]benzamide
CID 119702770

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-2-methylhexanoic acid;(2R)-2-benzamido-2-methylhexanoic acid;hydrochloride?
The IUPAC name of (2R)-2-amino-2-methylhexanoic acid;(2R)-2-benzamido-2-methylhexanoic acid;hydrochloride (CID 167595361) is (2R)-2-amino-2-methylhexanoic acid;(2R)-2-benzamido-2-methylhexanoic acid;hydrochloride.
What is the SMILES notation for (2R)-2-amino-2-methylhexanoic acid;(2R)-2-benzamido-2-methylhexanoic acid;hydrochloride?
The canonical SMILES for (2R)-2-amino-2-methylhexanoic acid;(2R)-2-benzamido-2-methylhexanoic acid;hydrochloride is CCCC[C@@](C)(N)C(=O)O.CCCC[C@@](C)(NC(=O)c1ccccc1)C(=O)O.Cl.
What is the InChIKey of (2R)-2-amino-2-methylhexanoic acid;(2R)-2-benzamido-2-methylhexanoic acid;hydrochloride?
The InChIKey is AHOLKHHFHPWEMU-UVQCLHBPSA-N. The full InChI is InChI=1S/C14H19NO3.C7H15NO2.ClH/c1-3-4-10-14(2,13(17)18)15-12(16)11-8-6-5-7-9-11;1-3-4-5-7(2,8)6(9)10;/h5-9H,3-4,10H2,1-2H3,(H,15,16)(H,17,18);3-5,8H2,1-2H3,(H,9,10);1H/t14-;7-;/m11./s1.
What are the key properties of (2R)-2-amino-2-methylhexanoic acid;(2R)-2-benzamido-2-methylhexanoic acid;hydrochloride?
(2R)-2-amino-2-methylhexanoic acid;(2R)-2-benzamido-2-methylhexanoic acid;hydrochloride has a molecular weight of 430.97 g/mol, XLogP of 3.85, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-2-methylhexanoic acid;(2R)-2-benzamido-2-methylhexanoic acid;hydrochloride is sourced from PubChem (CID 167595361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).