4-[[4-(2-methoxy-2-oxoethyl)phenyl]carbamoylamino]butanoic acid

C14H18N2O5 — CID 122077972

IUPAC4-[[4-(2-methoxy-2-oxoethyl)phenyl]carbamoylamino]butanoic acid
SMILESCOC(=O)Cc1ccc(NC(=O)NCCCC(=O)O)cc1
InChIInChI=1S/C14H18N2O5/c1-21-13(19)9-10-4-6-11(7-5-10)16-14(20)15-8-2-3-12(17)18/h4-7H,2-3,8-9H2,1H3,(H,17,18)(H2,15,16,20)
InChIKeyVEZTVBYKPJFXLA-UHFFFAOYSA-N
MW294.31 g/mol
LogP1.39
Rot. Bonds7

About 4-[[4-(2-methoxy-2-oxoethyl)phenyl]carbamoylamino]butanoic acid

4-[[4-(2-methoxy-2-oxoethyl)phenyl]carbamoylamino]butanoic acid (PubChem CID 122077972) has the molecular formula C14H18N2O5 and a molecular weight of 294.31 g/mol. Its IUPAC name is 4-[[4-(2-methoxy-2-oxoethyl)phenyl]carbamoylamino]butanoic acid.

Molecular Properties

Compound Name4-[[4-(2-methoxy-2-oxoethyl)phenyl]carbamoylamino]butanoic acid
PubChem CID122077972
Molecular FormulaC14H18N2O5
Molecular Weight294.31 g/mol
Exact Mass294.12
IUPAC Name4-[[4-(2-methoxy-2-oxoethyl)phenyl]carbamoylamino]butanoic acid
SMILESCOC(=O)Cc1ccc(NC(=O)NCCCC(=O)O)cc1
InChIInChI=1S/C14H18N2O5/c1-21-13(19)9-10-4-6-11(7-5-10)16-14(20)15-8-2-3-12(17)18/h4-7H,2-3,8-9H2,1H3,(H,17,18)(H2,15,16,20)
InChIKeyVEZTVBYKPJFXLA-UHFFFAOYSA-N
XLogP1.39
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 51.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

6-[(4-ethylphenyl)carbamoylamino]hexanoic acid
CID 61189525
4-[(4-acetylphenyl)carbamoylamino]butanoic acid
CID 28511845
4-[(4-iodophenyl)carbamoylamino]butanoic acid
CID 61185530
4-[4-(butylcarbamoylamino)phenyl]butanoic acid
CID 68943734
4-[(4-ethyl-3-methoxyphenyl)carbamoylamino]butanoic acid
CID 122094954
methyl 3-[[4-[2-(dimethylamino)-2-oxoethyl]phenyl]carbamoylamino]propanoate
CID 56792823
3-[4-[3-(methylamino)propylcarbamoylamino]phenyl]propanoic acid
CID 115340770
4-(pyridin-4-ylcarbamoylamino)butanoic acid
CID 108892691
3-[(4-ethylphenyl)carbamoylamino]propanoic acid
CID 28510852
4-[(4-bromo-3-methoxyphenyl)carbamoylamino]butanoic acid
CID 82859610
4-[[4-(tert-butylcarbamoyl)phenyl]carbamoylamino]butanoic acid
CID 122075360
4-[[4-[2-(ethylamino)-2-oxoethoxy]phenyl]carbamoylamino]butanoic acid
CID 122075495

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2-methoxy-2-oxoethyl)phenyl]carbamoylamino]butanoic acid?
The IUPAC name of 4-[[4-(2-methoxy-2-oxoethyl)phenyl]carbamoylamino]butanoic acid (CID 122077972) is 4-[[4-(2-methoxy-2-oxoethyl)phenyl]carbamoylamino]butanoic acid.
What is the SMILES notation for 4-[[4-(2-methoxy-2-oxoethyl)phenyl]carbamoylamino]butanoic acid?
The canonical SMILES for 4-[[4-(2-methoxy-2-oxoethyl)phenyl]carbamoylamino]butanoic acid is COC(=O)Cc1ccc(NC(=O)NCCCC(=O)O)cc1.
What is the InChIKey of 4-[[4-(2-methoxy-2-oxoethyl)phenyl]carbamoylamino]butanoic acid?
The InChIKey is VEZTVBYKPJFXLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O5/c1-21-13(19)9-10-4-6-11(7-5-10)16-14(20)15-8-2-3-12(17)18/h4-7H,2-3,8-9H2,1H3,(H,17,18)(H2,15,16,20).
What are the key properties of 4-[[4-(2-methoxy-2-oxoethyl)phenyl]carbamoylamino]butanoic acid?
4-[[4-(2-methoxy-2-oxoethyl)phenyl]carbamoylamino]butanoic acid has a molecular weight of 294.31 g/mol, XLogP of 1.39, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2-methoxy-2-oxoethyl)phenyl]carbamoylamino]butanoic acid is sourced from PubChem (CID 122077972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).