methyl (2S)-2-(benzylamino)-3-methylbutanoate;hydrochloride

C13H20ClNO2 — CID 56777091

IUPACmethyl (2S)-2-(benzylamino)-3-methylbutanoate;hydrochloride
SMILESCOC(=O)[C@@H](NCc1ccccc1)C(C)C.Cl
InChIInChI=1S/C13H19NO2.ClH/c1-10(2)12(13(15)16-3)14-9-11-7-5-4-6-8-11;/h4-8,10,12,14H,9H2,1-3H3;1H/t12-;/m0./s1
InChIKeyWCFZNEINMPTYRU-YDALLXLXSA-N
MW257.76 g/mol
LogP2.40
Rot. Bonds5

About methyl (2S)-2-(benzylamino)-3-methylbutanoate;hydrochloride

methyl (2S)-2-(benzylamino)-3-methylbutanoate;hydrochloride (PubChem CID 56777091) has the molecular formula C13H20ClNO2 and a molecular weight of 257.76 g/mol. Its IUPAC name is methyl (2S)-2-(benzylamino)-3-methylbutanoate;hydrochloride.

Molecular Properties

Compound Namemethyl (2S)-2-(benzylamino)-3-methylbutanoate;hydrochloride
PubChem CID56777091
Molecular FormulaC13H20ClNO2
Molecular Weight257.76 g/mol
Exact Mass257.12
IUPAC Namemethyl (2S)-2-(benzylamino)-3-methylbutanoate;hydrochloride
SMILESCOC(=O)[C@@H](NCc1ccccc1)C(C)C.Cl
InChIInChI=1S/C13H19NO2.ClH/c1-10(2)12(13(15)16-3)14-9-11-7-5-4-6-8-11;/h4-8,10,12,14H,9H2,1-3H3;1H/t12-;/m0./s1
InChIKeyWCFZNEINMPTYRU-YDALLXLXSA-N
XLogP2.40
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.76
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (2S)-2-(benzylamino)-3-methylpentanoate
CID 71027070
methyl (2S)-2-[(4-tert-butylphenyl)methylamino]-3-methylbutanoate
CID 43386442
methyl 2-[(3-methoxyphenyl)methylamino]-3-methylbutanoate
CID 60690958
methyl (2S)-2-(benzylcarbamoylamino)-3-methylbutanoate
CID 2002081
ethane;methyl 2-(benzylamino)propanoate
CID 91349755
(2S)-2-(benzylamino)-3-methylbutanethioic S-acid
CID 102042242
dimethyl 2-(benzylamino)propanedioate
CID 562185
methyl 3-methyl-2-[(2-oxo-2-phenylmethoxyethyl)amino]butanoate
CID 22910332
methyl 2-(benzylamino)-2-phenylacetate;hydrochloride
CID 12677532
(2R)-4-acetyloxy-2-(benzylamino)-3-methyl-4-oxobutanoic acid
CID 174279666
methyl (2S)-2-[(3,4-dichlorophenyl)methylamino]-3-methylbutanoate
CID 43386394
methyl (2R)-2-[(S)-(benzylamino)-phenylmethyl]-3-methylbutanoate
CID 102070939

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(benzylamino)-3-methylbutanoate;hydrochloride?
The IUPAC name of methyl (2S)-2-(benzylamino)-3-methylbutanoate;hydrochloride (CID 56777091) is methyl (2S)-2-(benzylamino)-3-methylbutanoate;hydrochloride.
What is the SMILES notation for methyl (2S)-2-(benzylamino)-3-methylbutanoate;hydrochloride?
The canonical SMILES for methyl (2S)-2-(benzylamino)-3-methylbutanoate;hydrochloride is COC(=O)[C@@H](NCc1ccccc1)C(C)C.Cl.
What is the InChIKey of methyl (2S)-2-(benzylamino)-3-methylbutanoate;hydrochloride?
The InChIKey is WCFZNEINMPTYRU-YDALLXLXSA-N. The full InChI is InChI=1S/C13H19NO2.ClH/c1-10(2)12(13(15)16-3)14-9-11-7-5-4-6-8-11;/h4-8,10,12,14H,9H2,1-3H3;1H/t12-;/m0./s1.
What are the key properties of methyl (2S)-2-(benzylamino)-3-methylbutanoate;hydrochloride?
methyl (2S)-2-(benzylamino)-3-methylbutanoate;hydrochloride has a molecular weight of 257.76 g/mol, XLogP of 2.40, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(benzylamino)-3-methylbutanoate;hydrochloride is sourced from PubChem (CID 56777091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).