dimethyl (2S)-2-amino-2-[(4-hydroxyphenyl)methyl]butanedioate

C13H17NO5 — CID 102312983

IUPACdimethyl (2S)-2-amino-2-[(4-hydroxyphenyl)methyl]butanedioate
SMILESCOC(=O)C[C@@](N)(Cc1ccc(O)cc1)C(=O)OC
InChIInChI=1S/C13H17NO5/c1-18-11(16)8-13(14,12(17)19-2)7-9-3-5-10(15)6-4-9/h3-6,15H,7-8,14H2,1-2H3/t13-/m0/s1
InChIKeyRBRWRBSFDHBITN-ZDUSSCGKSA-N
MW267.28 g/mol
LogP0.37
Rot. Bonds5

About dimethyl (2S)-2-amino-2-[(4-hydroxyphenyl)methyl]butanedioate

dimethyl (2S)-2-amino-2-[(4-hydroxyphenyl)methyl]butanedioate (PubChem CID 102312983) has the molecular formula C13H17NO5 and a molecular weight of 267.28 g/mol. Its IUPAC name is dimethyl (2S)-2-amino-2-[(4-hydroxyphenyl)methyl]butanedioate.

Molecular Properties

Compound Namedimethyl (2S)-2-amino-2-[(4-hydroxyphenyl)methyl]butanedioate
PubChem CID102312983
Molecular FormulaC13H17NO5
Molecular Weight267.28 g/mol
Exact Mass267.11
IUPAC Namedimethyl (2S)-2-amino-2-[(4-hydroxyphenyl)methyl]butanedioate
SMILESCOC(=O)C[C@@](N)(Cc1ccc(O)cc1)C(=O)OC
InChIInChI=1S/C13H17NO5/c1-18-11(16)8-13(14,12(17)19-2)7-9-3-5-10(15)6-4-9/h3-6,15H,7-8,14H2,1-2H3/t13-/m0/s1
InChIKeyRBRWRBSFDHBITN-ZDUSSCGKSA-N
XLogP0.37
TPSA98.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 50.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of dimethyl (2S)-2-amino-2-[(4-hydroxyphenyl)methyl]butanedioate?
The IUPAC name of dimethyl (2S)-2-amino-2-[(4-hydroxyphenyl)methyl]butanedioate (CID 102312983) is dimethyl (2S)-2-amino-2-[(4-hydroxyphenyl)methyl]butanedioate.
What is the SMILES notation for dimethyl (2S)-2-amino-2-[(4-hydroxyphenyl)methyl]butanedioate?
The canonical SMILES for dimethyl (2S)-2-amino-2-[(4-hydroxyphenyl)methyl]butanedioate is COC(=O)C[C@@](N)(Cc1ccc(O)cc1)C(=O)OC.
What is the InChIKey of dimethyl (2S)-2-amino-2-[(4-hydroxyphenyl)methyl]butanedioate?
The InChIKey is RBRWRBSFDHBITN-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H17NO5/c1-18-11(16)8-13(14,12(17)19-2)7-9-3-5-10(15)6-4-9/h3-6,15H,7-8,14H2,1-2H3/t13-/m0/s1.
What are the key properties of dimethyl (2S)-2-amino-2-[(4-hydroxyphenyl)methyl]butanedioate?
dimethyl (2S)-2-amino-2-[(4-hydroxyphenyl)methyl]butanedioate has a molecular weight of 267.28 g/mol, XLogP of 0.37, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2S)-2-amino-2-[(4-hydroxyphenyl)methyl]butanedioate is sourced from PubChem (CID 102312983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).