2-[(2,5-dimethoxyphenyl)carbamoylamino]butanoic acid

C13H18N2O5 — CID 61181758

IUPAC2-[(2,5-dimethoxyphenyl)carbamoylamino]butanoic acid
SMILESCCC(NC(=O)Nc1cc(OC)ccc1OC)C(=O)O
InChIInChI=1S/C13H18N2O5/c1-4-9(12(16)17)14-13(18)15-10-7-8(19-2)5-6-11(10)20-3/h5-7,9H,4H2,1-3H3,(H,16,17)(H2,14,15,18)
InChIKeyXJLTXNYHMHQXLW-UHFFFAOYSA-N
MW282.30 g/mol
LogP1.69
Rot. Bonds6

About 2-[(2,5-dimethoxyphenyl)carbamoylamino]butanoic acid

2-[(2,5-dimethoxyphenyl)carbamoylamino]butanoic acid (PubChem CID 61181758) has the molecular formula C13H18N2O5 and a molecular weight of 282.30 g/mol. Its IUPAC name is 2-[(2,5-dimethoxyphenyl)carbamoylamino]butanoic acid.

Molecular Properties

Compound Name2-[(2,5-dimethoxyphenyl)carbamoylamino]butanoic acid
PubChem CID61181758
Molecular FormulaC13H18N2O5
Molecular Weight282.30 g/mol
Exact Mass282.12
IUPAC Name2-[(2,5-dimethoxyphenyl)carbamoylamino]butanoic acid
SMILESCCC(NC(=O)Nc1cc(OC)ccc1OC)C(=O)O
InChIInChI=1S/C13H18N2O5/c1-4-9(12(16)17)14-13(18)15-10-7-8(19-2)5-6-11(10)20-3/h5-7,9H,4H2,1-3H3,(H,16,17)(H2,14,15,18)
InChIKeyXJLTXNYHMHQXLW-UHFFFAOYSA-N
XLogP1.69
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 51.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[(2,5-dimethoxyphenyl)carbamoylamino]-3-hydroxypropanoic acid
CID 61181766
2-[(2-methoxyphenyl)carbamoylamino]butanoic acid
CID 43469980
methyl (2R)-2-[(2,5-dimethoxyphenyl)carbamoylamino]-4-methylpentanoate
CID 51426599
2-[(4-methoxyphenyl)carbamoylamino]butanoic acid
CID 43469978
2-[(2,5-dimethoxybenzoyl)amino]butanoic acid
CID 43387399
(2S)-2-[(2-bromo-5-methoxyphenyl)carbamoylamino]hexanoic acid
CID 107146231
1-(2,5-dimethoxyphenyl)-3-[(1S)-1-phenylethyl]urea
CID 40636303
(2S)-2-[(2,4-dibromo-5-methoxyphenyl)carbamoylamino]butanoic acid
CID 103416237
1-(2,5-dimethoxyphenyl)-3-[(1R)-1-phenylethyl]urea
CID 40636304
2-[(2,4-dimethoxybenzoyl)amino]butanoic acid
CID 43387212
2-[(5-chloro-2-methoxyphenyl)carbamoylamino]-3-hydroxypropanoic acid
CID 61184240
4-(2,5-dimethoxyanilino)-4-oxo-2-(propylamino)butanoic acid
CID 3381137

Frequently Asked Questions

What is the IUPAC name of 2-[(2,5-dimethoxyphenyl)carbamoylamino]butanoic acid?
The IUPAC name of 2-[(2,5-dimethoxyphenyl)carbamoylamino]butanoic acid (CID 61181758) is 2-[(2,5-dimethoxyphenyl)carbamoylamino]butanoic acid.
What is the SMILES notation for 2-[(2,5-dimethoxyphenyl)carbamoylamino]butanoic acid?
The canonical SMILES for 2-[(2,5-dimethoxyphenyl)carbamoylamino]butanoic acid is CCC(NC(=O)Nc1cc(OC)ccc1OC)C(=O)O.
What is the InChIKey of 2-[(2,5-dimethoxyphenyl)carbamoylamino]butanoic acid?
The InChIKey is XJLTXNYHMHQXLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O5/c1-4-9(12(16)17)14-13(18)15-10-7-8(19-2)5-6-11(10)20-3/h5-7,9H,4H2,1-3H3,(H,16,17)(H2,14,15,18).
What are the key properties of 2-[(2,5-dimethoxyphenyl)carbamoylamino]butanoic acid?
2-[(2,5-dimethoxyphenyl)carbamoylamino]butanoic acid has a molecular weight of 282.30 g/mol, XLogP of 1.69, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,5-dimethoxyphenyl)carbamoylamino]butanoic acid is sourced from PubChem (CID 61181758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).