methyl 2-amino-3-[4-[3-hydroxy-2-(hydroxymethyl)propoxy]phenyl]propanoate

C14H21NO5 — CID 59552371

IUPACmethyl 2-amino-3-[4-[3-hydroxy-2-(hydroxymethyl)propoxy]phenyl]propanoate
SMILESCOC(=O)C(N)Cc1ccc(OCC(CO)CO)cc1
InChIInChI=1S/C14H21NO5/c1-19-14(18)13(15)6-10-2-4-12(5-3-10)20-9-11(7-16)8-17/h2-5,11,13,16-17H,6-9,15H2,1H3
InChIKeyGVUVBHLJYKSALQ-UHFFFAOYSA-N
MW283.32 g/mol
LogP-0.29
Rot. Bonds8

About methyl 2-amino-3-[4-[3-hydroxy-2-(hydroxymethyl)propoxy]phenyl]propanoate

methyl 2-amino-3-[4-[3-hydroxy-2-(hydroxymethyl)propoxy]phenyl]propanoate (PubChem CID 59552371) has the molecular formula C14H21NO5 and a molecular weight of 283.32 g/mol. Its IUPAC name is methyl 2-amino-3-[4-[3-hydroxy-2-(hydroxymethyl)propoxy]phenyl]propanoate.

Molecular Properties

Compound Namemethyl 2-amino-3-[4-[3-hydroxy-2-(hydroxymethyl)propoxy]phenyl]propanoate
PubChem CID59552371
Molecular FormulaC14H21NO5
Molecular Weight283.32 g/mol
Exact Mass283.14
IUPAC Namemethyl 2-amino-3-[4-[3-hydroxy-2-(hydroxymethyl)propoxy]phenyl]propanoate
SMILESCOC(=O)C(N)Cc1ccc(OCC(CO)CO)cc1
InChIInChI=1S/C14H21NO5/c1-19-14(18)13(15)6-10-2-4-12(5-3-10)20-9-11(7-16)8-17/h2-5,11,13,16-17H,6-9,15H2,1H3
InChIKeyGVUVBHLJYKSALQ-UHFFFAOYSA-N
XLogP-0.29
TPSA102.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.32
LogP ≤ 5-0.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-amino-3-[4-(2-oxopropoxy)phenyl]propanoate
CID 143703835
methyl 2-amino-3-(4-methoxyphenyl)propanoate chloride
CID 162332781
methyl 2-amino-3-(4-prop-2-ynoxyphenyl)propanoate
CID 61299171
methyl (2R)-2-amino-3-(4-propan-2-yloxyphenyl)propanoate
CID 131251632
methyl 2-amino-3-(4-but-2-ynoxyphenyl)propanoate;hydrochloride
CID 67118244
methyl 2-amino-3-(4-hydroxyphenyl)propanoate
CID 144819630
methyl (2R)-2-amino-3-(4-chlorophenyl)propanoate
CID 827422
methyl (2R)-2-amino-3-(4-methylphenyl)propanoate;hydrochloride
CID 54763157
methyl 2-amino-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]propanoate
CID 22386629
methyl 2-amino-3-[4-(4-methylphenyl)phenyl]propanoate
CID 57296251
methyl 2-amino-3-phenylpropanoate;dihydrochloride
CID 174427349
methyl 2-amino-3-[4-[(3-methoxyphenyl)methoxy]phenyl]propanoate;hydrochloride
CID 68667398

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-3-[4-[3-hydroxy-2-(hydroxymethyl)propoxy]phenyl]propanoate?
The IUPAC name of methyl 2-amino-3-[4-[3-hydroxy-2-(hydroxymethyl)propoxy]phenyl]propanoate (CID 59552371) is methyl 2-amino-3-[4-[3-hydroxy-2-(hydroxymethyl)propoxy]phenyl]propanoate.
What is the SMILES notation for methyl 2-amino-3-[4-[3-hydroxy-2-(hydroxymethyl)propoxy]phenyl]propanoate?
The canonical SMILES for methyl 2-amino-3-[4-[3-hydroxy-2-(hydroxymethyl)propoxy]phenyl]propanoate is COC(=O)C(N)Cc1ccc(OCC(CO)CO)cc1.
What is the InChIKey of methyl 2-amino-3-[4-[3-hydroxy-2-(hydroxymethyl)propoxy]phenyl]propanoate?
The InChIKey is GVUVBHLJYKSALQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO5/c1-19-14(18)13(15)6-10-2-4-12(5-3-10)20-9-11(7-16)8-17/h2-5,11,13,16-17H,6-9,15H2,1H3.
What are the key properties of methyl 2-amino-3-[4-[3-hydroxy-2-(hydroxymethyl)propoxy]phenyl]propanoate?
methyl 2-amino-3-[4-[3-hydroxy-2-(hydroxymethyl)propoxy]phenyl]propanoate has a molecular weight of 283.32 g/mol, XLogP of -0.29, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-3-[4-[3-hydroxy-2-(hydroxymethyl)propoxy]phenyl]propanoate is sourced from PubChem (CID 59552371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).