3-[(2,5-dimethoxyphenyl)carbamoylamino]-3-methylbutanoic acid

C14H20N2O5 — CID 64700824

IUPAC3-[(2,5-dimethoxyphenyl)carbamoylamino]-3-methylbutanoic acid
SMILESCOc1ccc(OC)c(NC(=O)NC(C)(C)CC(=O)O)c1
InChIInChI=1S/C14H20N2O5/c1-14(2,8-12(17)18)16-13(19)15-10-7-9(20-3)5-6-11(10)21-4/h5-7H,8H2,1-4H3,(H,17,18)(H2,15,16,19)
InChIKeyZIMBGQIQDLJTCV-UHFFFAOYSA-N
MW296.32 g/mol
LogP2.08
Rot. Bonds6

About 3-[(2,5-dimethoxyphenyl)carbamoylamino]-3-methylbutanoic acid

3-[(2,5-dimethoxyphenyl)carbamoylamino]-3-methylbutanoic acid (PubChem CID 64700824) has the molecular formula C14H20N2O5 and a molecular weight of 296.32 g/mol. Its IUPAC name is 3-[(2,5-dimethoxyphenyl)carbamoylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name3-[(2,5-dimethoxyphenyl)carbamoylamino]-3-methylbutanoic acid
PubChem CID64700824
Molecular FormulaC14H20N2O5
Molecular Weight296.32 g/mol
Exact Mass296.14
IUPAC Name3-[(2,5-dimethoxyphenyl)carbamoylamino]-3-methylbutanoic acid
SMILESCOc1ccc(OC)c(NC(=O)NC(C)(C)CC(=O)O)c1
InChIInChI=1S/C14H20N2O5/c1-14(2,8-12(17)18)16-13(19)15-10-7-9(20-3)5-6-11(10)21-4/h5-7H,8H2,1-4H3,(H,17,18)(H2,15,16,19)
InChIKeyZIMBGQIQDLJTCV-UHFFFAOYSA-N
XLogP2.08
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 52.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(2,5-dimethoxybenzoyl)amino]-3-methylbutanoic acid
CID 64672701
4-[(2,5-dimethoxyphenyl)carbamoylamino]-4-oxobutanoic acid
CID 28746034
2-[(2,5-dimethoxyphenyl)carbamoylamino]butanoic acid
CID 61181758
(2S)-2-[(2,5-dimethoxyphenyl)carbamoylamino]-3-hydroxypropanoic acid
CID 61181766
4-[(5-fluoro-2-methoxyphenyl)carbamoylamino]-4-methylpentanoic acid
CID 122088492
2-[(2,5-dimethoxyphenyl)carbamoyl]-3,3-dimethylbutanoic acid
CID 116536593
N,N'-bis(2,5-dimethoxyphenyl)butanediamide
CID 1011774
2-amino-N-(2,5-dimethoxyphenyl)-3,3-dimethylbutanamide
CID 76892238
N-(2,5-dimethoxyphenyl)-2-methyl-2-phenylpropanamide
CID 13309485
(3S)-3-(2,5-dimethoxyphenyl)-3-hydroxybutanoic acid
CID 36690985
tert-butyl 2-(2,5-dimethoxyanilino)-2-oxoacetate
CID 174759761
ethyl 2-(2,5-dimethoxyanilino)-2-oxoacetate
CID 3494164

Frequently Asked Questions

What is the IUPAC name of 3-[(2,5-dimethoxyphenyl)carbamoylamino]-3-methylbutanoic acid?
The IUPAC name of 3-[(2,5-dimethoxyphenyl)carbamoylamino]-3-methylbutanoic acid (CID 64700824) is 3-[(2,5-dimethoxyphenyl)carbamoylamino]-3-methylbutanoic acid.
What is the SMILES notation for 3-[(2,5-dimethoxyphenyl)carbamoylamino]-3-methylbutanoic acid?
The canonical SMILES for 3-[(2,5-dimethoxyphenyl)carbamoylamino]-3-methylbutanoic acid is COc1ccc(OC)c(NC(=O)NC(C)(C)CC(=O)O)c1.
What is the InChIKey of 3-[(2,5-dimethoxyphenyl)carbamoylamino]-3-methylbutanoic acid?
The InChIKey is ZIMBGQIQDLJTCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O5/c1-14(2,8-12(17)18)16-13(19)15-10-7-9(20-3)5-6-11(10)21-4/h5-7H,8H2,1-4H3,(H,17,18)(H2,15,16,19).
What are the key properties of 3-[(2,5-dimethoxyphenyl)carbamoylamino]-3-methylbutanoic acid?
3-[(2,5-dimethoxyphenyl)carbamoylamino]-3-methylbutanoic acid has a molecular weight of 296.32 g/mol, XLogP of 2.08, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,5-dimethoxyphenyl)carbamoylamino]-3-methylbutanoic acid is sourced from PubChem (CID 64700824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).