(2S)-2-amino-3-methoxycarbonyl-4,4-dimethylpentanoic acid;hydrochloride

C9H18ClNO4 — CID 174430219

IUPAC(2S)-2-amino-3-methoxycarbonyl-4,4-dimethylpentanoic acid;hydrochloride
SMILESCOC(=O)C([C@H](N)C(=O)O)C(C)(C)C.Cl
InChIInChI=1S/C9H17NO4.ClH/c1-9(2,3)5(8(13)14-4)6(10)7(11)12;/h5-6H,10H2,1-4H3,(H,11,12);1H/t5?,6-;/m0./s1
InChIKeyPQTLYRZMSQLSJT-PQAGPIFVSA-N
MW239.70 g/mol
LogP0.66
Rot. Bonds3

About (2S)-2-amino-3-methoxycarbonyl-4,4-dimethylpentanoic acid;hydrochloride

(2S)-2-amino-3-methoxycarbonyl-4,4-dimethylpentanoic acid;hydrochloride (PubChem CID 174430219) has the molecular formula C9H18ClNO4 and a molecular weight of 239.70 g/mol. Its IUPAC name is (2S)-2-amino-3-methoxycarbonyl-4,4-dimethylpentanoic acid;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-3-methoxycarbonyl-4,4-dimethylpentanoic acid;hydrochloride
PubChem CID174430219
Molecular FormulaC9H18ClNO4
Molecular Weight239.70 g/mol
Exact Mass239.09
IUPAC Name(2S)-2-amino-3-methoxycarbonyl-4,4-dimethylpentanoic acid;hydrochloride
SMILESCOC(=O)C([C@H](N)C(=O)O)C(C)(C)C.Cl
InChIInChI=1S/C9H17NO4.ClH/c1-9(2,3)5(8(13)14-4)6(10)7(11)12;/h5-6H,10H2,1-4H3,(H,11,12);1H/t5?,6-;/m0./s1
InChIKeyPQTLYRZMSQLSJT-PQAGPIFVSA-N
XLogP0.66
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.70
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-3-amino-2-tert-butyl-4-methoxy-4-oxobutanoic acid
CID 91435919
(2R)-2-amino-3-tert-butylbutanedioic acid;methane
CID 87326653
(2S,3R)-2-amino-3-hydroxy-4-methoxy-4-oxobutanoic acid
CID 11008248
2-amino-3-methoxycarbonyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 175598067
2,3-diamino-4,4-dimethylpentanoic acid
CID 116942173
2-amino-3-methylbutanoic acid;methyl acetate
CID 174767178
2-tert-butyl-4-methoxy-3-(methoxycarbonylamino)-4-oxobutanoic acid
CID 174388659
methyl (2S)-2-[(R)-methoxy(phenyl)methyl]-3,3-dimethylbutanoate
CID 10538647
methyl (2R)-2-[(R)-methoxy(phenyl)methyl]-3,3-dimethylbutanoate
CID 10658335
methyl (2S)-2-hydroxy-3,3-dimethylbutanoate
CID 10953657
methyl (2S,3R)-2-tert-butyl-3-hydroxyhexanoate
CID 131848515
(2R)-2-amino-4,4,4-trifluoro-3-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid
CID 170905684

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-methoxycarbonyl-4,4-dimethylpentanoic acid;hydrochloride?
The IUPAC name of (2S)-2-amino-3-methoxycarbonyl-4,4-dimethylpentanoic acid;hydrochloride (CID 174430219) is (2S)-2-amino-3-methoxycarbonyl-4,4-dimethylpentanoic acid;hydrochloride.
What is the SMILES notation for (2S)-2-amino-3-methoxycarbonyl-4,4-dimethylpentanoic acid;hydrochloride?
The canonical SMILES for (2S)-2-amino-3-methoxycarbonyl-4,4-dimethylpentanoic acid;hydrochloride is COC(=O)C([C@H](N)C(=O)O)C(C)(C)C.Cl.
What is the InChIKey of (2S)-2-amino-3-methoxycarbonyl-4,4-dimethylpentanoic acid;hydrochloride?
The InChIKey is PQTLYRZMSQLSJT-PQAGPIFVSA-N. The full InChI is InChI=1S/C9H17NO4.ClH/c1-9(2,3)5(8(13)14-4)6(10)7(11)12;/h5-6H,10H2,1-4H3,(H,11,12);1H/t5?,6-;/m0./s1.
What are the key properties of (2S)-2-amino-3-methoxycarbonyl-4,4-dimethylpentanoic acid;hydrochloride?
(2S)-2-amino-3-methoxycarbonyl-4,4-dimethylpentanoic acid;hydrochloride has a molecular weight of 239.70 g/mol, XLogP of 0.66, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-methoxycarbonyl-4,4-dimethylpentanoic acid;hydrochloride is sourced from PubChem (CID 174430219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).