methyl 2-acetamido-3-[[4-(hydroxymethyl)phenyl]methylamino]propanoate

C14H20N2O4 — CID 107232568

IUPACmethyl 2-acetamido-3-[[4-(hydroxymethyl)phenyl]methylamino]propanoate
SMILESCOC(=O)C(CNCc1ccc(CO)cc1)NC(C)=O
InChIInChI=1S/C14H20N2O4/c1-10(18)16-13(14(19)20-2)8-15-7-11-3-5-12(9-17)6-4-11/h3-6,13,15,17H,7-9H2,1-2H3,(H,16,18)
InChIKeyNSGNNLSGEBFZKN-UHFFFAOYSA-N
MW280.32 g/mol
LogP-0.05
Rot. Bonds7

About methyl 2-acetamido-3-[[4-(hydroxymethyl)phenyl]methylamino]propanoate

methyl 2-acetamido-3-[[4-(hydroxymethyl)phenyl]methylamino]propanoate (PubChem CID 107232568) has the molecular formula C14H20N2O4 and a molecular weight of 280.32 g/mol. Its IUPAC name is methyl 2-acetamido-3-[[4-(hydroxymethyl)phenyl]methylamino]propanoate.

Molecular Properties

Compound Namemethyl 2-acetamido-3-[[4-(hydroxymethyl)phenyl]methylamino]propanoate
PubChem CID107232568
Molecular FormulaC14H20N2O4
Molecular Weight280.32 g/mol
Exact Mass280.14
IUPAC Namemethyl 2-acetamido-3-[[4-(hydroxymethyl)phenyl]methylamino]propanoate
SMILESCOC(=O)C(CNCc1ccc(CO)cc1)NC(C)=O
InChIInChI=1S/C14H20N2O4/c1-10(18)16-13(14(19)20-2)8-15-7-11-3-5-12(9-17)6-4-11/h3-6,13,15,17H,7-9H2,1-2H3,(H,16,18)
InChIKeyNSGNNLSGEBFZKN-UHFFFAOYSA-N
XLogP-0.05
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 5-0.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-[[4-(hydroxymethyl)phenyl]methylamino]-2-methylpropanoate
CID 107231032
methyl 2-acetamido-3-(furan-3-ylmethylamino)propanoate
CID 103267901
2-acetamido-3-[(4-ethylphenyl)methylamino]propanoic acid
CID 106899650
methyl 2-acetamido-3-[[2-(methoxymethyl)phenyl]methylamino]propanoate
CID 103240330
methyl 2-acetamido-3-(1,2-oxazol-5-ylmethylamino)propanoate
CID 106419792
methyl 3-[[3-(hydroxymethyl)phenyl]methylamino]-2-methylpropanoate
CID 107230736
methyl 2-acetamido-3-[1-(4-ethylphenyl)ethylamino]propanoate
CID 103241769
methyl (2S)-3-(benzylamino)-2-methylpropanoate
CID 7020995
methyl 2-acetamido-3-(2,2-dimethylpropylamino)propanoate
CID 103242854
methyl 2-acetamido-3-[2-(5-chlorothiophen-2-yl)ethylamino]propanoate
CID 106036862
methyl 2-acetamido-3-(2,3-dimethylbutylamino)propanoate
CID 103254421
methyl 2-acetamido-3-(2-ethylbutylamino)propanoate
CID 103267065

Frequently Asked Questions

What is the IUPAC name of methyl 2-acetamido-3-[[4-(hydroxymethyl)phenyl]methylamino]propanoate?
The IUPAC name of methyl 2-acetamido-3-[[4-(hydroxymethyl)phenyl]methylamino]propanoate (CID 107232568) is methyl 2-acetamido-3-[[4-(hydroxymethyl)phenyl]methylamino]propanoate.
What is the SMILES notation for methyl 2-acetamido-3-[[4-(hydroxymethyl)phenyl]methylamino]propanoate?
The canonical SMILES for methyl 2-acetamido-3-[[4-(hydroxymethyl)phenyl]methylamino]propanoate is COC(=O)C(CNCc1ccc(CO)cc1)NC(C)=O.
What is the InChIKey of methyl 2-acetamido-3-[[4-(hydroxymethyl)phenyl]methylamino]propanoate?
The InChIKey is NSGNNLSGEBFZKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4/c1-10(18)16-13(14(19)20-2)8-15-7-11-3-5-12(9-17)6-4-11/h3-6,13,15,17H,7-9H2,1-2H3,(H,16,18).
What are the key properties of methyl 2-acetamido-3-[[4-(hydroxymethyl)phenyl]methylamino]propanoate?
methyl 2-acetamido-3-[[4-(hydroxymethyl)phenyl]methylamino]propanoate has a molecular weight of 280.32 g/mol, XLogP of -0.05, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-acetamido-3-[[4-(hydroxymethyl)phenyl]methylamino]propanoate is sourced from PubChem (CID 107232568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).