benzyl (2S)-2-aminopropanoate

C10H13NO2 — CID 726858

IUPACbenzyl (2S)-2-aminopropanoate
SMILESC[C@H](N)C(=O)OCc1ccccc1
InChIInChI=1S/C10H13NO2/c1-8(11)10(12)13-7-9-5-3-2-4-6-9/h2-6,8H,7,11H2,1H3/t8-/m0/s1
InChIKeyYGYLYUIRSJSFJS-QMMMGPOBSA-N
MW179.22 g/mol
LogP1.08
Rot. Bonds3

About benzyl (2S)-2-aminopropanoate

benzyl (2S)-2-aminopropanoate (PubChem CID 726858) has the molecular formula C10H13NO2 and a molecular weight of 179.22 g/mol. Its IUPAC name is benzyl (2S)-2-aminopropanoate.

Molecular Properties

Compound Namebenzyl (2S)-2-aminopropanoate
PubChem CID726858
Molecular FormulaC10H13NO2
Molecular Weight179.22 g/mol
Exact Mass179.09
IUPAC Namebenzyl (2S)-2-aminopropanoate
SMILESC[C@H](N)C(=O)OCc1ccccc1
InChIInChI=1S/C10H13NO2/c1-8(11)10(12)13-7-9-5-3-2-4-6-9/h2-6,8H,7,11H2,1H3/t8-/m0/s1
InChIKeyYGYLYUIRSJSFJS-QMMMGPOBSA-N
XLogP1.08
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.22
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl (2S,3S)-2-amino-3-hydroxybutanoate;hydrochloride
CID 119032008
benzyl 2-amino-2-hydroxyacetate
CID 123342440
(4-fluorophenyl)methyl (2R)-2-aminopropanoate
CID 94254370
[4-(fluoromethyl)phenyl]methyl (2S)-2-aminopropanoate
CID 174846424
(4-chlorophenyl)methyl (2S)-2-aminopropanoate
CID 54528186
benzyl (2R)-2-methyl-3-oxobutanoate
CID 101065434
benzyl (2R)-3-hydroxy-2-methylpropanoate
CID 102381310
(4-bromophenyl)methyl 2-aminopropanoate
CID 79016894
benzyl 2-amino-4-methylpentanoate;hydrochloride
CID 19885596
benzyl (2R,3S)-2-amino-3-phenylmethoxybutanoate
CID 7019780
benzyl (2S)-2-amino-3-methylpentanoate;hydrochloride
CID 14074460
benzyl 4-amino-3-methylpentanoate
CID 174893438

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-aminopropanoate?
The IUPAC name of benzyl (2S)-2-aminopropanoate (CID 726858) is benzyl (2S)-2-aminopropanoate.
What is the SMILES notation for benzyl (2S)-2-aminopropanoate?
The canonical SMILES for benzyl (2S)-2-aminopropanoate is C[C@H](N)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-2-aminopropanoate?
The InChIKey is YGYLYUIRSJSFJS-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H13NO2/c1-8(11)10(12)13-7-9-5-3-2-4-6-9/h2-6,8H,7,11H2,1H3/t8-/m0/s1.
What are the key properties of benzyl (2S)-2-aminopropanoate?
benzyl (2S)-2-aminopropanoate has a molecular weight of 179.22 g/mol, XLogP of 1.08, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-aminopropanoate is sourced from PubChem (CID 726858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).