methyl 2-hydroxy-3-(methylamino)-4-phenylbutanoate

C12H17NO3 — CID 20669273

IUPACmethyl 2-hydroxy-3-(methylamino)-4-phenylbutanoate
SMILESCNC(Cc1ccccc1)C(O)C(=O)OC
InChIInChI=1S/C12H17NO3/c1-13-10(11(14)12(15)16-2)8-9-6-4-3-5-7-9/h3-7,10-11,13-14H,8H2,1-2H3
InChIKeyRTBXFOFSPNPSCA-UHFFFAOYSA-N
MW223.27 g/mol
LogP0.35
Rot. Bonds5

About methyl 2-hydroxy-3-(methylamino)-4-phenylbutanoate

methyl 2-hydroxy-3-(methylamino)-4-phenylbutanoate (PubChem CID 20669273) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is methyl 2-hydroxy-3-(methylamino)-4-phenylbutanoate.

Molecular Properties

Compound Namemethyl 2-hydroxy-3-(methylamino)-4-phenylbutanoate
PubChem CID20669273
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Namemethyl 2-hydroxy-3-(methylamino)-4-phenylbutanoate
SMILESCNC(Cc1ccccc1)C(O)C(=O)OC
InChIInChI=1S/C12H17NO3/c1-13-10(11(14)12(15)16-2)8-9-6-4-3-5-7-9/h3-7,10-11,13-14H,8H2,1-2H3
InChIKeyRTBXFOFSPNPSCA-UHFFFAOYSA-N
XLogP0.35
TPSA58.56 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 ≤ 50.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (3S)-2,3-dihydroxy-4-phenylbutanoate
CID 129084711
methyl (2R,3S)-2-hydroxy-4-phenyl-3-(phenylmethoxycarbonylamino)butanoate
CID 11046151
methyl 2-amino-2-[3-[1-hydroxy-2-(methylamino)-3-phenylpropyl]phenyl]acetate
CID 174390300
methyl 2-methyl-3-phenylpropanoate
CID 11105919
methyl 3-[[(2S)-2-amino-3-cyclopropylpropanoyl]amino]-2-hydroxy-4-phenylbutanoate
CID 146222506
methyl 2-amino-3-phenylpropanoate;dihydrochloride
CID 174427349
4-(benzylamino)-3-hydroxy-5-phenylpentan-2-one
CID 18716186
methyl 3-(benzylamino)-2-hydroxy-3-phenylpropanoate
CID 67427493
methyl 2-hydroxy-4-phenyl-3-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoate;hydrochloride
CID 70062434
azane;methyl (2R)-2-chloro-3-phenylpropanoate
CID 135340026
methyl 3-phenyl-2-triphenylstannylpropanoate
CID 15065445
methyl (2R)-2-benzyl-3-methylbutanoate
CID 59852467

Frequently Asked Questions

What is the IUPAC name of methyl 2-hydroxy-3-(methylamino)-4-phenylbutanoate?
The IUPAC name of methyl 2-hydroxy-3-(methylamino)-4-phenylbutanoate (CID 20669273) is methyl 2-hydroxy-3-(methylamino)-4-phenylbutanoate.
What is the SMILES notation for methyl 2-hydroxy-3-(methylamino)-4-phenylbutanoate?
The canonical SMILES for methyl 2-hydroxy-3-(methylamino)-4-phenylbutanoate is CNC(Cc1ccccc1)C(O)C(=O)OC.
What is the InChIKey of methyl 2-hydroxy-3-(methylamino)-4-phenylbutanoate?
The InChIKey is RTBXFOFSPNPSCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3/c1-13-10(11(14)12(15)16-2)8-9-6-4-3-5-7-9/h3-7,10-11,13-14H,8H2,1-2H3.
What are the key properties of methyl 2-hydroxy-3-(methylamino)-4-phenylbutanoate?
methyl 2-hydroxy-3-(methylamino)-4-phenylbutanoate has a molecular weight of 223.27 g/mol, XLogP of 0.35, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-hydroxy-3-(methylamino)-4-phenylbutanoate is sourced from PubChem (CID 20669273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).