methyl 2-[3-(4-amino-1,2-dihydroxy-4-oxobutyl)phenyl]acetate

C13H17NO5 — CID 171899743

IUPACmethyl 2-[3-(4-amino-1,2-dihydroxy-4-oxobutyl)phenyl]acetate
SMILESCOC(=O)Cc1cccc(C(O)C(O)CC(N)=O)c1
InChIInChI=1S/C13H17NO5/c1-19-12(17)6-8-3-2-4-9(5-8)13(18)10(15)7-11(14)16/h2-5,10,13,15,18H,6-7H2,1H3,(H2,14,16)
InChIKeyQRUWATIKBFRCRO-UHFFFAOYSA-N
MW267.28 g/mol
LogP-0.33
Rot. Bonds6

About methyl 2-[3-(4-amino-1,2-dihydroxy-4-oxobutyl)phenyl]acetate

methyl 2-[3-(4-amino-1,2-dihydroxy-4-oxobutyl)phenyl]acetate (PubChem CID 171899743) has the molecular formula C13H17NO5 and a molecular weight of 267.28 g/mol. Its IUPAC name is methyl 2-[3-(4-amino-1,2-dihydroxy-4-oxobutyl)phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-(4-amino-1,2-dihydroxy-4-oxobutyl)phenyl]acetate
PubChem CID171899743
Molecular FormulaC13H17NO5
Molecular Weight267.28 g/mol
Exact Mass267.11
IUPAC Namemethyl 2-[3-(4-amino-1,2-dihydroxy-4-oxobutyl)phenyl]acetate
SMILESCOC(=O)Cc1cccc(C(O)C(O)CC(N)=O)c1
InChIInChI=1S/C13H17NO5/c1-19-12(17)6-8-3-2-4-9(5-8)13(18)10(15)7-11(14)16/h2-5,10,13,15,18H,6-7H2,1H3,(H2,14,16)
InChIKeyQRUWATIKBFRCRO-UHFFFAOYSA-N
XLogP-0.33
TPSA109.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 5-0.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[3-(1,2-dihydroxy-3-sulfanylpropyl)phenyl]acetate
CID 170820445
2-[3-(4-amino-1,2-dihydroxy-4-oxobutyl)phenyl]acetic acid
CID 171899481
methyl 3,4-dihydroxy-4-[3-(2-hydroxyethyl)phenyl]butanoate
CID 171895535
4-[3-(chloromethyl)phenyl]-3,4-dihydroxybutanamide
CID 171898699
methyl 2-[3-(4-azido-1,2-dihydroxybutyl)phenyl]acetate
CID 171880034
4-(3-aminophenyl)-3,4-dihydroxybutanamide
CID 171898668
ethyl 3,4-dihydroxy-4-[3-(2-oxopropyl)phenyl]butanoate
CID 171897723
methyl 4-(3-carbamoylphenyl)-3,4-dihydroxybutanoate
CID 171895716
ethyl 3,4-dihydroxy-4-[3-(2-hydroxyethyl)phenyl]butanoate
CID 171897327
methyl 2-[3-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxypropyl]phenyl]acetate
CID 170834742
ethyl 4-[3-(chloromethyl)phenyl]-3,4-dihydroxybutanoate
CID 171896907
3,4-dihydroxy-4-phenylbutanamide
CID 171898569

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(4-amino-1,2-dihydroxy-4-oxobutyl)phenyl]acetate?
The IUPAC name of methyl 2-[3-(4-amino-1,2-dihydroxy-4-oxobutyl)phenyl]acetate (CID 171899743) is methyl 2-[3-(4-amino-1,2-dihydroxy-4-oxobutyl)phenyl]acetate.
What is the SMILES notation for methyl 2-[3-(4-amino-1,2-dihydroxy-4-oxobutyl)phenyl]acetate?
The canonical SMILES for methyl 2-[3-(4-amino-1,2-dihydroxy-4-oxobutyl)phenyl]acetate is COC(=O)Cc1cccc(C(O)C(O)CC(N)=O)c1.
What is the InChIKey of methyl 2-[3-(4-amino-1,2-dihydroxy-4-oxobutyl)phenyl]acetate?
The InChIKey is QRUWATIKBFRCRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO5/c1-19-12(17)6-8-3-2-4-9(5-8)13(18)10(15)7-11(14)16/h2-5,10,13,15,18H,6-7H2,1H3,(H2,14,16).
What are the key properties of methyl 2-[3-(4-amino-1,2-dihydroxy-4-oxobutyl)phenyl]acetate?
methyl 2-[3-(4-amino-1,2-dihydroxy-4-oxobutyl)phenyl]acetate has a molecular weight of 267.28 g/mol, XLogP of -0.33, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(4-amino-1,2-dihydroxy-4-oxobutyl)phenyl]acetate is sourced from PubChem (CID 171899743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).