3-methoxy-4-[(2-methyl-2-thiophen-2-ylpropyl)carbamoylamino]butanoic acid

C14H22N2O4S — CID 103159686

IUPAC3-methoxy-4-[(2-methyl-2-thiophen-2-ylpropyl)carbamoylamino]butanoic acid
SMILESCOC(CNC(=O)NCC(C)(C)c1cccs1)CC(=O)O
InChIInChI=1S/C14H22N2O4S/c1-14(2,11-5-4-6-21-11)9-16-13(19)15-8-10(20-3)7-12(17)18/h4-6,10H,7-9H2,1-3H3,(H,17,18)(H2,15,16,19)
InChIKeySZJVUQWQIZUXQH-UHFFFAOYSA-N
MW314.41 g/mol
LogP1.81
Rot. Bonds8

About 3-methoxy-4-[(2-methyl-2-thiophen-2-ylpropyl)carbamoylamino]butanoic acid

3-methoxy-4-[(2-methyl-2-thiophen-2-ylpropyl)carbamoylamino]butanoic acid (PubChem CID 103159686) has the molecular formula C14H22N2O4S and a molecular weight of 314.41 g/mol. Its IUPAC name is 3-methoxy-4-[(2-methyl-2-thiophen-2-ylpropyl)carbamoylamino]butanoic acid.

Molecular Properties

Compound Name3-methoxy-4-[(2-methyl-2-thiophen-2-ylpropyl)carbamoylamino]butanoic acid
PubChem CID103159686
Molecular FormulaC14H22N2O4S
Molecular Weight314.41 g/mol
Exact Mass314.13
IUPAC Name3-methoxy-4-[(2-methyl-2-thiophen-2-ylpropyl)carbamoylamino]butanoic acid
SMILESCOC(CNC(=O)NCC(C)(C)c1cccs1)CC(=O)O
InChIInChI=1S/C14H22N2O4S/c1-14(2,11-5-4-6-21-11)9-16-13(19)15-8-10(20-3)7-12(17)18/h4-6,10H,7-9H2,1-3H3,(H,17,18)(H2,15,16,19)
InChIKeySZJVUQWQIZUXQH-UHFFFAOYSA-N
XLogP1.81
TPSA87.66 Ų
H-Bond Donors3
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 ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-methoxy-4-[(2-methoxy-2-methylpropyl)carbamoylamino]butanoic acid
CID 103159931
ethyl 2-[(2-methyl-2-thiophen-2-ylpropyl)carbamoylamino]acetate
CID 78963918
3-methyl-2-[(2-methyl-2-thiophen-2-ylpropyl)carbamoylamino]butanoic acid
CID 80527621
(2R)-2-[(2-methyl-2-thiophen-2-ylpropyl)carbamoylamino]butanoic acid
CID 80527715
3-amino-4-[(2-methyl-2-thiophen-2-ylpropyl)amino]butanoic acid
CID 115241897
2-methyl-2-[(2-methyl-2-thiophen-2-ylpropyl)carbamoylamino]butanoic acid
CID 80527697
2-amino-3-methoxy-N-(2-methyl-2-thiophen-2-ylpropyl)propanamide;hydrochloride
CID 120989918
(2R)-2-amino-N-(2-methyl-2-thiophen-2-ylpropyl)-2-phenylacetamide
CID 80527246
3-methoxy-2-[(2-methyl-2-thiophen-2-ylpropyl)amino]propanoic acid
CID 103257586
3-methoxy-4-(phenylcarbamoylamino)butanoic acid
CID 103153417
2,2-dimethyl-3-[(2-methyl-2-thiophen-2-ylpropyl)amino]-3-oxopropanoic acid
CID 82821603
3-methoxy-4-[2-(thiophene-2-carbonylamino)propanoylamino]butanoic acid
CID 103152904

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-[(2-methyl-2-thiophen-2-ylpropyl)carbamoylamino]butanoic acid?
The IUPAC name of 3-methoxy-4-[(2-methyl-2-thiophen-2-ylpropyl)carbamoylamino]butanoic acid (CID 103159686) is 3-methoxy-4-[(2-methyl-2-thiophen-2-ylpropyl)carbamoylamino]butanoic acid.
What is the SMILES notation for 3-methoxy-4-[(2-methyl-2-thiophen-2-ylpropyl)carbamoylamino]butanoic acid?
The canonical SMILES for 3-methoxy-4-[(2-methyl-2-thiophen-2-ylpropyl)carbamoylamino]butanoic acid is COC(CNC(=O)NCC(C)(C)c1cccs1)CC(=O)O.
What is the InChIKey of 3-methoxy-4-[(2-methyl-2-thiophen-2-ylpropyl)carbamoylamino]butanoic acid?
The InChIKey is SZJVUQWQIZUXQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O4S/c1-14(2,11-5-4-6-21-11)9-16-13(19)15-8-10(20-3)7-12(17)18/h4-6,10H,7-9H2,1-3H3,(H,17,18)(H2,15,16,19).
What are the key properties of 3-methoxy-4-[(2-methyl-2-thiophen-2-ylpropyl)carbamoylamino]butanoic acid?
3-methoxy-4-[(2-methyl-2-thiophen-2-ylpropyl)carbamoylamino]butanoic acid has a molecular weight of 314.41 g/mol, XLogP of 1.81, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-[(2-methyl-2-thiophen-2-ylpropyl)carbamoylamino]butanoic acid is sourced from PubChem (CID 103159686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).