2-[(2,6-dimethoxyphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid

C14H20N2O5S — CID 108867844

IUPAC2-[(2,6-dimethoxyphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
SMILESCOc1cccc(OC)c1NC(=O)NC(CCSC)C(=O)O
InChIInChI=1S/C14H20N2O5S/c1-20-10-5-4-6-11(21-2)12(10)16-14(19)15-9(13(17)18)7-8-22-3/h4-6,9H,7-8H2,1-3H3,(H,17,18)(H2,15,16,19)
InChIKeySXPZNFMDKMFIAB-UHFFFAOYSA-N
MW328.39 g/mol
LogP2.03
Rot. Bonds8

About 2-[(2,6-dimethoxyphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid

2-[(2,6-dimethoxyphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid (PubChem CID 108867844) has the molecular formula C14H20N2O5S and a molecular weight of 328.39 g/mol. Its IUPAC name is 2-[(2,6-dimethoxyphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[(2,6-dimethoxyphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
PubChem CID108867844
Molecular FormulaC14H20N2O5S
Molecular Weight328.39 g/mol
Exact Mass328.11
IUPAC Name2-[(2,6-dimethoxyphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
SMILESCOc1cccc(OC)c1NC(=O)NC(CCSC)C(=O)O
InChIInChI=1S/C14H20N2O5S/c1-20-10-5-4-6-11(21-2)12(10)16-14(19)15-9(13(17)18)7-8-22-3/h4-6,9H,7-8H2,1-3H3,(H,17,18)(H2,15,16,19)
InChIKeySXPZNFMDKMFIAB-UHFFFAOYSA-N
XLogP2.03
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 52.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(3-methoxyphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 3326622
(2R)-2-[(4-fluoro-2-methoxyphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 104910096
2-[(2-ethyl-6-methylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 61182358
2-[(4-bromo-3-methoxyphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 82860101
2-[(2,3-dimethylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 3693101
2-[(2-ethylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 3281721
2-[(2-bromophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 61190148
(2S)-2-[(3,4-dimethylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 2025963
2-[(3-bromo-2-methylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 107627451
bis((2S)-2-[(3-methylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid);sulfur dioxide
CID 135183844
2-[(4-aminophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 108896964
(2S)-2-[(3,4-dimethoxybenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 2190462

Frequently Asked Questions

What is the IUPAC name of 2-[(2,6-dimethoxyphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[(2,6-dimethoxyphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid (CID 108867844) is 2-[(2,6-dimethoxyphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[(2,6-dimethoxyphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[(2,6-dimethoxyphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid is COc1cccc(OC)c1NC(=O)NC(CCSC)C(=O)O.
What is the InChIKey of 2-[(2,6-dimethoxyphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid?
The InChIKey is SXPZNFMDKMFIAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O5S/c1-20-10-5-4-6-11(21-2)12(10)16-14(19)15-9(13(17)18)7-8-22-3/h4-6,9H,7-8H2,1-3H3,(H,17,18)(H2,15,16,19).
What are the key properties of 2-[(2,6-dimethoxyphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid?
2-[(2,6-dimethoxyphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid has a molecular weight of 328.39 g/mol, XLogP of 2.03, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,6-dimethoxyphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 108867844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).