methyl 2-hydroxy-2-methyl-3-(1-phenylethylamino)propanoate

C13H19NO3 — CID 104643578

IUPACmethyl 2-hydroxy-2-methyl-3-(1-phenylethylamino)propanoate
SMILESCOC(=O)C(C)(O)CNC(C)c1ccccc1
InChIInChI=1S/C13H19NO3/c1-10(11-7-5-4-6-8-11)14-9-13(2,16)12(15)17-3/h4-8,10,14,16H,9H2,1-3H3
InChIKeyLAKPKPDNPSXVHC-UHFFFAOYSA-N
MW237.30 g/mol
LogP1.26
Rot. Bonds5

About methyl 2-hydroxy-2-methyl-3-(1-phenylethylamino)propanoate

methyl 2-hydroxy-2-methyl-3-(1-phenylethylamino)propanoate (PubChem CID 104643578) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is methyl 2-hydroxy-2-methyl-3-(1-phenylethylamino)propanoate.

Molecular Properties

Compound Namemethyl 2-hydroxy-2-methyl-3-(1-phenylethylamino)propanoate
PubChem CID104643578
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Namemethyl 2-hydroxy-2-methyl-3-(1-phenylethylamino)propanoate
SMILESCOC(=O)C(C)(O)CNC(C)c1ccccc1
InChIInChI=1S/C13H19NO3/c1-10(11-7-5-4-6-8-11)14-9-13(2,16)12(15)17-3/h4-8,10,14,16H,9H2,1-3H3
InChIKeyLAKPKPDNPSXVHC-UHFFFAOYSA-N
XLogP1.26
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-hydroxy-3-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]-2-methylpropanoate
CID 104644811
methyl 3-[[(1R)-1-(3-bromophenyl)ethyl]amino]-2-hydroxy-2-methylpropanoate
CID 113436572
methyl 3-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-hydroxy-2-methylpropanoate
CID 104644821
methyl 2-hydroxy-3-[[(1S)-1-(2-methoxyphenyl)ethyl]amino]-2-methylpropanoate
CID 104644838
2-phenyl-1-[[(1S)-1-phenylethyl]amino]propan-2-ol
CID 63868258
2-hydroxy-2-methyl-3-[[(1R)-1-(3-methylphenyl)ethyl]amino]propanoic acid
CID 104644812
2,2-dimethyl-3-(1-phenylethylamino)propanamide
CID 115667918
3-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-hydroxy-2-methylpropanoic acid
CID 113436567
methyl (2R)-2-hydroxy-2-methyl-3-[[(1S)-2-methyl-1-(2-methylphenyl)propyl]amino]propanoate
CID 124890314
methyl 2-hydroxy-2-methyl-3-[(2-methyl-1-thiophen-2-ylpropyl)amino]propanoate
CID 113436506
2-methyl-2-nitro-N-[(1R)-1-phenylethyl]propan-1-amine
CID 146294091
methyl 3-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-2,2-dimethylpropanoate
CID 81348035

Frequently Asked Questions

What is the IUPAC name of methyl 2-hydroxy-2-methyl-3-(1-phenylethylamino)propanoate?
The IUPAC name of methyl 2-hydroxy-2-methyl-3-(1-phenylethylamino)propanoate (CID 104643578) is methyl 2-hydroxy-2-methyl-3-(1-phenylethylamino)propanoate.
What is the SMILES notation for methyl 2-hydroxy-2-methyl-3-(1-phenylethylamino)propanoate?
The canonical SMILES for methyl 2-hydroxy-2-methyl-3-(1-phenylethylamino)propanoate is COC(=O)C(C)(O)CNC(C)c1ccccc1.
What is the InChIKey of methyl 2-hydroxy-2-methyl-3-(1-phenylethylamino)propanoate?
The InChIKey is LAKPKPDNPSXVHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3/c1-10(11-7-5-4-6-8-11)14-9-13(2,16)12(15)17-3/h4-8,10,14,16H,9H2,1-3H3.
What are the key properties of methyl 2-hydroxy-2-methyl-3-(1-phenylethylamino)propanoate?
methyl 2-hydroxy-2-methyl-3-(1-phenylethylamino)propanoate has a molecular weight of 237.30 g/mol, XLogP of 1.26, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-hydroxy-2-methyl-3-(1-phenylethylamino)propanoate is sourced from PubChem (CID 104643578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).