ethyl (2S)-2-amino-2-benzyl-3-hydroxypropanoate

C12H17NO3 — CID 10987872

IUPACethyl (2S)-2-amino-2-benzyl-3-hydroxypropanoate
SMILESCCOC(=O)[C@@](N)(CO)Cc1ccccc1
InChIInChI=1S/C12H17NO3/c1-2-16-11(15)12(13,9-14)8-10-6-4-3-5-7-10/h3-7,14H,2,8-9,13H2,1H3/t12-/m0/s1
InChIKeyNXXAORUDAHKZIP-LBPRGKRZSA-N
MW223.27 g/mol
LogP0.48
Rot. Bonds5

About ethyl (2S)-2-amino-2-benzyl-3-hydroxypropanoate

ethyl (2S)-2-amino-2-benzyl-3-hydroxypropanoate (PubChem CID 10987872) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is ethyl (2S)-2-amino-2-benzyl-3-hydroxypropanoate.

Molecular Properties

Compound Nameethyl (2S)-2-amino-2-benzyl-3-hydroxypropanoate
PubChem CID10987872
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Nameethyl (2S)-2-amino-2-benzyl-3-hydroxypropanoate
SMILESCCOC(=O)[C@@](N)(CO)Cc1ccccc1
InChIInChI=1S/C12H17NO3/c1-2-16-11(15)12(13,9-14)8-10-6-4-3-5-7-10/h3-7,14H,2,8-9,13H2,1H3/t12-/m0/s1
InChIKeyNXXAORUDAHKZIP-LBPRGKRZSA-N
XLogP0.48
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 10857051
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CID 14551025
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CID 56840522
methyl 2-amino-2-benzyl-3-phenylpropanoate
CID 10825855
ethyl 2-benzyl-2-fluorobut-3-enoate
CID 71480711
ethyl (E,2S)-2-amino-2-benzyl-5-(4-methoxyphenyl)pent-4-enoate
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diethyl 2-benzyl-2-[(2-methylpropan-2-yl)oxy]propanedioate
CID 135197301
diethyl 2-amino-2-(2-phenylethyl)propanedioate
CID 142661399
ethyl 2-(aminomethyl)-2-benzyl-3-methylbutanoate
CID 106488665
4-benzyl-5-ethoxy-4-ethoxycarbonyl-5-oxopentanoic acid
CID 5098783
2-benzyl-2-ethoxycarbonylpentanoic acid
CID 103973697
2-amino-2-benzylpentanoic acid
CID 24974249

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-amino-2-benzyl-3-hydroxypropanoate?
The IUPAC name of ethyl (2S)-2-amino-2-benzyl-3-hydroxypropanoate (CID 10987872) is ethyl (2S)-2-amino-2-benzyl-3-hydroxypropanoate.
What is the SMILES notation for ethyl (2S)-2-amino-2-benzyl-3-hydroxypropanoate?
The canonical SMILES for ethyl (2S)-2-amino-2-benzyl-3-hydroxypropanoate is CCOC(=O)[C@@](N)(CO)Cc1ccccc1.
What is the InChIKey of ethyl (2S)-2-amino-2-benzyl-3-hydroxypropanoate?
The InChIKey is NXXAORUDAHKZIP-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H17NO3/c1-2-16-11(15)12(13,9-14)8-10-6-4-3-5-7-10/h3-7,14H,2,8-9,13H2,1H3/t12-/m0/s1.
What are the key properties of ethyl (2S)-2-amino-2-benzyl-3-hydroxypropanoate?
ethyl (2S)-2-amino-2-benzyl-3-hydroxypropanoate has a molecular weight of 223.27 g/mol, XLogP of 0.48, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-amino-2-benzyl-3-hydroxypropanoate is sourced from PubChem (CID 10987872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).