ethyl 4-[4-(carbamoylamino)phenyl]-3,4-dihydroxybutanoate

C13H18N2O5 — CID 171897779

IUPACethyl 4-[4-(carbamoylamino)phenyl]-3,4-dihydroxybutanoate
SMILESCCOC(=O)CC(O)C(O)c1ccc(NC(N)=O)cc1
InChIInChI=1S/C13H18N2O5/c1-2-20-11(17)7-10(16)12(18)8-3-5-9(6-4-8)15-13(14)19/h3-6,10,12,16,18H,2,7H2,1H3,(H3,14,15,19)
InChIKeyUJLZTQMAHKJTDS-UHFFFAOYSA-N
MW282.30 g/mol
LogP0.52
Rot. Bonds6

About ethyl 4-[4-(carbamoylamino)phenyl]-3,4-dihydroxybutanoate

ethyl 4-[4-(carbamoylamino)phenyl]-3,4-dihydroxybutanoate (PubChem CID 171897779) has the molecular formula C13H18N2O5 and a molecular weight of 282.30 g/mol. Its IUPAC name is ethyl 4-[4-(carbamoylamino)phenyl]-3,4-dihydroxybutanoate.

Molecular Properties

Compound Nameethyl 4-[4-(carbamoylamino)phenyl]-3,4-dihydroxybutanoate
PubChem CID171897779
Molecular FormulaC13H18N2O5
Molecular Weight282.30 g/mol
Exact Mass282.12
IUPAC Nameethyl 4-[4-(carbamoylamino)phenyl]-3,4-dihydroxybutanoate
SMILESCCOC(=O)CC(O)C(O)c1ccc(NC(N)=O)cc1
InChIInChI=1S/C13H18N2O5/c1-2-20-11(17)7-10(16)12(18)8-3-5-9(6-4-8)15-13(14)19/h3-6,10,12,16,18H,2,7H2,1H3,(H3,14,15,19)
InChIKeyUJLZTQMAHKJTDS-UHFFFAOYSA-N
XLogP0.52
TPSA121.88 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 50.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

4-[4-(carbamoylamino)phenyl]-3,4-dihydroxybutanamide
CID 171899571
ethyl 3,4-dihydroxy-4-(4-hydroxyphenyl)butanoate
CID 171896820
[4-(3-bromo-1,2-dihydroxypropyl)phenyl]urea
CID 171860379
[4-(1,2-dihydroxy-4-sulfanylbutyl)phenyl]urea
CID 171874489
ethyl 4-(6-amino-3-pyridinyl)-3,4-dihydroxybutanoate
CID 171896832
1-[4-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)phenyl]cyclopropane-1-carboxylic acid
CID 171898186
ethyl 4-(6-hydrazinyl-3-pyridinyl)-3,4-dihydroxybutanoate
CID 171897191
4-[4-(carbamothioylamino)phenyl]-3,4-dihydroxybutanoic acid
CID 171878043
4-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)-2-methylbenzoic acid
CID 171897684
ethyl 3-hydroxy-3-[4-(methylamino)phenyl]propanoate
CID 163492180
ethyl 4-(3,5-difluorophenyl)-3,4-dihydroxybutanoate
CID 171896963
methyl 5-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)-2-fluorobenzoate
CID 171897931

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(carbamoylamino)phenyl]-3,4-dihydroxybutanoate?
The IUPAC name of ethyl 4-[4-(carbamoylamino)phenyl]-3,4-dihydroxybutanoate (CID 171897779) is ethyl 4-[4-(carbamoylamino)phenyl]-3,4-dihydroxybutanoate.
What is the SMILES notation for ethyl 4-[4-(carbamoylamino)phenyl]-3,4-dihydroxybutanoate?
The canonical SMILES for ethyl 4-[4-(carbamoylamino)phenyl]-3,4-dihydroxybutanoate is CCOC(=O)CC(O)C(O)c1ccc(NC(N)=O)cc1.
What is the InChIKey of ethyl 4-[4-(carbamoylamino)phenyl]-3,4-dihydroxybutanoate?
The InChIKey is UJLZTQMAHKJTDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O5/c1-2-20-11(17)7-10(16)12(18)8-3-5-9(6-4-8)15-13(14)19/h3-6,10,12,16,18H,2,7H2,1H3,(H3,14,15,19).
What are the key properties of ethyl 4-[4-(carbamoylamino)phenyl]-3,4-dihydroxybutanoate?
ethyl 4-[4-(carbamoylamino)phenyl]-3,4-dihydroxybutanoate has a molecular weight of 282.30 g/mol, XLogP of 0.52, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(carbamoylamino)phenyl]-3,4-dihydroxybutanoate is sourced from PubChem (CID 171897779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).