3-methoxy-4-[[methyl(1-thiophen-2-ylpropan-2-yl)carbamoyl]amino]butanoic acid

C14H22N2O4S — CID 103159623

IUPAC3-methoxy-4-[[methyl(1-thiophen-2-ylpropan-2-yl)carbamoyl]amino]butanoic acid
SMILESCOC(CNC(=O)N(C)C(C)Cc1cccs1)CC(=O)O
InChIInChI=1S/C14H22N2O4S/c1-10(7-12-5-4-6-21-12)16(2)14(19)15-9-11(20-3)8-13(17)18/h4-6,10-11H,7-9H2,1-3H3,(H,15,19)(H,17,18)
InChIKeyVMKKXNAAVNDBRU-UHFFFAOYSA-N
MW314.41 g/mol
LogP1.81
Rot. Bonds8

About 3-methoxy-4-[[methyl(1-thiophen-2-ylpropan-2-yl)carbamoyl]amino]butanoic acid

3-methoxy-4-[[methyl(1-thiophen-2-ylpropan-2-yl)carbamoyl]amino]butanoic acid (PubChem CID 103159623) has the molecular formula C14H22N2O4S and a molecular weight of 314.41 g/mol. Its IUPAC name is 3-methoxy-4-[[methyl(1-thiophen-2-ylpropan-2-yl)carbamoyl]amino]butanoic acid.

Molecular Properties

Compound Name3-methoxy-4-[[methyl(1-thiophen-2-ylpropan-2-yl)carbamoyl]amino]butanoic acid
PubChem CID103159623
Molecular FormulaC14H22N2O4S
Molecular Weight314.41 g/mol
Exact Mass314.13
IUPAC Name3-methoxy-4-[[methyl(1-thiophen-2-ylpropan-2-yl)carbamoyl]amino]butanoic acid
SMILESCOC(CNC(=O)N(C)C(C)Cc1cccs1)CC(=O)O
InChIInChI=1S/C14H22N2O4S/c1-10(7-12-5-4-6-21-12)16(2)14(19)15-9-11(20-3)8-13(17)18/h4-6,10-11H,7-9H2,1-3H3,(H,15,19)(H,17,18)
InChIKeyVMKKXNAAVNDBRU-UHFFFAOYSA-N
XLogP1.81
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[[methyl(1-thiophen-2-ylpropan-2-yl)carbamoyl]amino]methyl]pentanoic acid
CID 79491922
2-[[2-[[methyl(1-thiophen-2-ylpropan-2-yl)carbamoyl]amino]acetyl]amino]acetic acid
CID 79488505
3-methoxy-4-[[1-methoxypropan-2-yl(methyl)carbamoyl]amino]butanoic acid
CID 103158828
3,3-dimethyl-2-[[methyl(1-thiophen-2-ylpropan-2-yl)carbamoyl]amino]butanoic acid
CID 79488507
3-methoxy-4-[2-(thiophene-2-carbonylamino)propanoylamino]butanoic acid
CID 103152904
2-(2-hydroxyphenyl)-N-methyl-N-[(2S)-1-thiophen-2-ylpropan-2-yl]acetamide
CID 96570370
4-[methyl(1-thiophen-2-ylpropan-2-yl)carbamoyl]benzoic acid
CID 79488943
3-methoxy-4-[[methyl(phenyl)carbamoyl]amino]butanoic acid
CID 103158245
3-[[[methyl(thiophen-2-ylmethyl)carbamoyl]amino]methyl]pentanoic acid
CID 81069024
2-[methyl(1-thiophen-2-ylpropan-2-ylcarbamoyl)amino]propanoic acid
CID 63292232
3-[ethyl(1-thiophen-2-ylpropan-2-ylcarbamoyl)amino]butanoic acid
CID 63292320
methyl 5-[methyl-[(2S)-1-thiophen-2-ylpropan-2-yl]carbamoyl]furan-3-carboxylate
CID 97306358

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-[[methyl(1-thiophen-2-ylpropan-2-yl)carbamoyl]amino]butanoic acid?
The IUPAC name of 3-methoxy-4-[[methyl(1-thiophen-2-ylpropan-2-yl)carbamoyl]amino]butanoic acid (CID 103159623) is 3-methoxy-4-[[methyl(1-thiophen-2-ylpropan-2-yl)carbamoyl]amino]butanoic acid.
What is the SMILES notation for 3-methoxy-4-[[methyl(1-thiophen-2-ylpropan-2-yl)carbamoyl]amino]butanoic acid?
The canonical SMILES for 3-methoxy-4-[[methyl(1-thiophen-2-ylpropan-2-yl)carbamoyl]amino]butanoic acid is COC(CNC(=O)N(C)C(C)Cc1cccs1)CC(=O)O.
What is the InChIKey of 3-methoxy-4-[[methyl(1-thiophen-2-ylpropan-2-yl)carbamoyl]amino]butanoic acid?
The InChIKey is VMKKXNAAVNDBRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O4S/c1-10(7-12-5-4-6-21-12)16(2)14(19)15-9-11(20-3)8-13(17)18/h4-6,10-11H,7-9H2,1-3H3,(H,15,19)(H,17,18).
What are the key properties of 3-methoxy-4-[[methyl(1-thiophen-2-ylpropan-2-yl)carbamoyl]amino]butanoic acid?
3-methoxy-4-[[methyl(1-thiophen-2-ylpropan-2-yl)carbamoyl]amino]butanoic acid has a molecular weight of 314.41 g/mol, XLogP of 1.81, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-[[methyl(1-thiophen-2-ylpropan-2-yl)carbamoyl]amino]butanoic acid is sourced from PubChem (CID 103159623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).