methyl (3S)-3-amino-4-phenylmethoxybutanoate;hydrochloride

C12H18ClNO3 — CID 67998622

IUPACmethyl (3S)-3-amino-4-phenylmethoxybutanoate;hydrochloride
SMILESCOC(=O)C[C@H](N)COCc1ccccc1.Cl
InChIInChI=1S/C12H17NO3.ClH/c1-15-12(14)7-11(13)9-16-8-10-5-3-2-4-6-10;/h2-6,11H,7-9,13H2,1H3;1H/t11-;/m0./s1
InChIKeyZXEOUHMBSDDHGO-MERQFXBCSA-N
MW259.73 g/mol
LogP1.52
Rot. Bonds6

About methyl (3S)-3-amino-4-phenylmethoxybutanoate;hydrochloride

methyl (3S)-3-amino-4-phenylmethoxybutanoate;hydrochloride (PubChem CID 67998622) has the molecular formula C12H18ClNO3 and a molecular weight of 259.73 g/mol. Its IUPAC name is methyl (3S)-3-amino-4-phenylmethoxybutanoate;hydrochloride.

Molecular Properties

Compound Namemethyl (3S)-3-amino-4-phenylmethoxybutanoate;hydrochloride
PubChem CID67998622
Molecular FormulaC12H18ClNO3
Molecular Weight259.73 g/mol
Exact Mass259.10
IUPAC Namemethyl (3S)-3-amino-4-phenylmethoxybutanoate;hydrochloride
SMILESCOC(=O)C[C@H](N)COCc1ccccc1.Cl
InChIInChI=1S/C12H17NO3.ClH/c1-15-12(14)7-11(13)9-16-8-10-5-3-2-4-6-10;/h2-6,11H,7-9,13H2,1H3;1H/t11-;/m0./s1
InChIKeyZXEOUHMBSDDHGO-MERQFXBCSA-N
XLogP1.52
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.73
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 11415120
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methyl (2R)-2-amino-3-phenylmethoxypropanoate;hydrochloride
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methyl 4-[[(2S)-2-amino-3-phenylpropoxy]methyl]benzoate;hydrochloride
CID 86698259
methyl 4-[[(2S)-2-amino-3-phenylpropoxy]methyl]benzoate
CID 66837240
benzyl (4S)-4-amino-5-phenylmethoxypentanoate
CID 146536432
benzyl (3S)-3-aminopentanoate
CID 89472657
3-amino-4-phenylmethoxybutan-2-one
CID 3355727
(4S)-4-amino-5-phenylmethoxypentanamide
CID 90463454
(2S)-2-amino-N-(1-phenylmethoxypropan-2-yl)propanamide;hydrochloride
CID 119335271
methyl 3-amino-4-ethoxybutanoate
CID 116821263
1-phenyl-3-phenylmethoxypropan-2-amine
CID 12815227

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-amino-4-phenylmethoxybutanoate;hydrochloride?
The IUPAC name of methyl (3S)-3-amino-4-phenylmethoxybutanoate;hydrochloride (CID 67998622) is methyl (3S)-3-amino-4-phenylmethoxybutanoate;hydrochloride.
What is the SMILES notation for methyl (3S)-3-amino-4-phenylmethoxybutanoate;hydrochloride?
The canonical SMILES for methyl (3S)-3-amino-4-phenylmethoxybutanoate;hydrochloride is COC(=O)C[C@H](N)COCc1ccccc1.Cl.
What is the InChIKey of methyl (3S)-3-amino-4-phenylmethoxybutanoate;hydrochloride?
The InChIKey is ZXEOUHMBSDDHGO-MERQFXBCSA-N. The full InChI is InChI=1S/C12H17NO3.ClH/c1-15-12(14)7-11(13)9-16-8-10-5-3-2-4-6-10;/h2-6,11H,7-9,13H2,1H3;1H/t11-;/m0./s1.
What are the key properties of methyl (3S)-3-amino-4-phenylmethoxybutanoate;hydrochloride?
methyl (3S)-3-amino-4-phenylmethoxybutanoate;hydrochloride has a molecular weight of 259.73 g/mol, XLogP of 1.52, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-amino-4-phenylmethoxybutanoate;hydrochloride is sourced from PubChem (CID 67998622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).