4-[(2,4-dimethoxyphenyl)methylcarbamoylamino]butanoic acid

C14H20N2O5 — CID 63362848

IUPAC4-[(2,4-dimethoxyphenyl)methylcarbamoylamino]butanoic acid
SMILESCOc1ccc(CNC(=O)NCCCC(=O)O)c(OC)c1
InChIInChI=1S/C14H20N2O5/c1-20-11-6-5-10(12(8-11)21-2)9-16-14(19)15-7-3-4-13(17)18/h5-6,8H,3-4,7,9H2,1-2H3,(H,17,18)(H2,15,16,19)
InChIKeyGANGPCRGRVYHEE-UHFFFAOYSA-N
MW296.32 g/mol
LogP1.37
Rot. Bonds8

About 4-[(2,4-dimethoxyphenyl)methylcarbamoylamino]butanoic acid

4-[(2,4-dimethoxyphenyl)methylcarbamoylamino]butanoic acid (PubChem CID 63362848) has the molecular formula C14H20N2O5 and a molecular weight of 296.32 g/mol. Its IUPAC name is 4-[(2,4-dimethoxyphenyl)methylcarbamoylamino]butanoic acid.

Molecular Properties

Compound Name4-[(2,4-dimethoxyphenyl)methylcarbamoylamino]butanoic acid
PubChem CID63362848
Molecular FormulaC14H20N2O5
Molecular Weight296.32 g/mol
Exact Mass296.14
IUPAC Name4-[(2,4-dimethoxyphenyl)methylcarbamoylamino]butanoic acid
SMILESCOc1ccc(CNC(=O)NCCCC(=O)O)c(OC)c1
InChIInChI=1S/C14H20N2O5/c1-20-11-6-5-10(12(8-11)21-2)9-16-14(19)15-7-3-4-13(17)18/h5-6,8H,3-4,7,9H2,1-2H3,(H,17,18)(H2,15,16,19)
InChIKeyGANGPCRGRVYHEE-UHFFFAOYSA-N
XLogP1.37
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 51.37
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

1-butyl-3-[(2,4-dimethoxyphenyl)methyl]urea
CID 47277958
1-[(2,4-dimethoxyphenyl)methyl]-3-[3-(dimethylamino)propyl]urea
CID 58817803
5-[(2,4-dimethoxyphenyl)methylamino]-5-oxopentanoic acid
CID 63363165
4-[[2-(difluoromethoxy)-5-methoxyphenyl]methylcarbamoylamino]butanoic acid
CID 122006058
1-[(2,4-dimethoxyphenyl)methyl]-3-ethylurea
CID 47277960
1-[(2,4-dimethoxyphenyl)methyl]-3-[2-(4-methoxyphenyl)ethyl]urea
CID 60543673
3-[(2,4-dimethoxyphenyl)methylcarbamoylamino]-2-hydroxypropanoic acid
CID 66164937
2-[(2,4-dimethoxyphenyl)methylamino]acetic acid
CID 11042399
1-[(2,4-dimethoxyphenyl)methyl]-3-phenylurea
CID 110774912
4-[3-(4-bromo-2-methoxyphenyl)propylcarbamoylamino]butanoic acid
CID 122009749
4-[[2-(2-fluoro-4-methoxyphenyl)acetyl]amino]butanoic acid
CID 110834503
N-[(2,4-dimethoxyphenyl)methyl]-3-[(2-phenylacetyl)amino]propanamide
CID 46590301

Frequently Asked Questions

What is the IUPAC name of 4-[(2,4-dimethoxyphenyl)methylcarbamoylamino]butanoic acid?
The IUPAC name of 4-[(2,4-dimethoxyphenyl)methylcarbamoylamino]butanoic acid (CID 63362848) is 4-[(2,4-dimethoxyphenyl)methylcarbamoylamino]butanoic acid.
What is the SMILES notation for 4-[(2,4-dimethoxyphenyl)methylcarbamoylamino]butanoic acid?
The canonical SMILES for 4-[(2,4-dimethoxyphenyl)methylcarbamoylamino]butanoic acid is COc1ccc(CNC(=O)NCCCC(=O)O)c(OC)c1.
What is the InChIKey of 4-[(2,4-dimethoxyphenyl)methylcarbamoylamino]butanoic acid?
The InChIKey is GANGPCRGRVYHEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O5/c1-20-11-6-5-10(12(8-11)21-2)9-16-14(19)15-7-3-4-13(17)18/h5-6,8H,3-4,7,9H2,1-2H3,(H,17,18)(H2,15,16,19).
What are the key properties of 4-[(2,4-dimethoxyphenyl)methylcarbamoylamino]butanoic acid?
4-[(2,4-dimethoxyphenyl)methylcarbamoylamino]butanoic acid has a molecular weight of 296.32 g/mol, XLogP of 1.37, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,4-dimethoxyphenyl)methylcarbamoylamino]butanoic acid is sourced from PubChem (CID 63362848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).