2-[(1-thiophen-3-ylpropan-2-ylcarbamoylamino)methyl]butanoic acid

C13H20N2O3S — CID 65223500

IUPAC2-[(1-thiophen-3-ylpropan-2-ylcarbamoylamino)methyl]butanoic acid
SMILESCCC(CNC(=O)NC(C)Cc1ccsc1)C(=O)O
InChIInChI=1S/C13H20N2O3S/c1-3-11(12(16)17)7-14-13(18)15-9(2)6-10-4-5-19-8-10/h4-5,8-9,11H,3,6-7H2,1-2H3,(H,16,17)(H2,14,15,18)
InChIKeyOMQHEPJAVGTXMM-UHFFFAOYSA-N
MW284.38 g/mol
LogP2.09
Rot. Bonds7

About 2-[(1-thiophen-3-ylpropan-2-ylcarbamoylamino)methyl]butanoic acid

2-[(1-thiophen-3-ylpropan-2-ylcarbamoylamino)methyl]butanoic acid (PubChem CID 65223500) has the molecular formula C13H20N2O3S and a molecular weight of 284.38 g/mol. Its IUPAC name is 2-[(1-thiophen-3-ylpropan-2-ylcarbamoylamino)methyl]butanoic acid.

Molecular Properties

Compound Name2-[(1-thiophen-3-ylpropan-2-ylcarbamoylamino)methyl]butanoic acid
PubChem CID65223500
Molecular FormulaC13H20N2O3S
Molecular Weight284.38 g/mol
Exact Mass284.12
IUPAC Name2-[(1-thiophen-3-ylpropan-2-ylcarbamoylamino)methyl]butanoic acid
SMILESCCC(CNC(=O)NC(C)Cc1ccsc1)C(=O)O
InChIInChI=1S/C13H20N2O3S/c1-3-11(12(16)17)7-14-13(18)15-9(2)6-10-4-5-19-8-10/h4-5,8-9,11H,3,6-7H2,1-2H3,(H,16,17)(H2,14,15,18)
InChIKeyOMQHEPJAVGTXMM-UHFFFAOYSA-N
XLogP2.09
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 52.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 2-[(1-thiophen-3-ylpropan-2-ylcarbamoylamino)methyl]butanoic acid with MolForge

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Related Compounds

2-hydroxy-3-(1-thiophen-3-ylpropan-2-ylcarbamoylamino)propanoic acid
CID 66165511
(2S)-2-hydroxy-4-(1-thiophen-3-ylpropan-2-ylcarbamoylamino)butanoic acid
CID 107838978
2-[[(2-thiophen-3-ylacetyl)amino]methyl]butanoic acid
CID 65219165
2-[(1-thiophen-2-ylpropan-2-ylcarbamoylamino)methyl]butanoic acid
CID 65226264
4-hydroxy-2-(1-thiophen-3-ylpropan-2-ylcarbamoylamino)butanoic acid
CID 61475780
2-[[2-(1-thiophen-3-ylpropan-2-ylcarbamoylamino)acetyl]amino]acetic acid
CID 61475979
(2S)-2-(1-thiophen-3-ylpropan-2-ylcarbamoylamino)pentanedioic acid
CID 61475692
2-[[1-(5-methylthiophen-2-yl)propan-2-ylcarbamoylamino]methyl]butanoic acid
CID 65223899
(2R)-3,3-dimethyl-2-(1-thiophen-3-ylpropan-2-ylcarbamoylamino)butanoic acid
CID 103927769
2-[(1-thiophen-3-ylethylcarbamoylamino)methyl]pentanoic acid
CID 65221822
(2S)-2-amino-3-methyl-N-(1-thiophen-3-ylpropan-2-yl)butanamide
CID 61474644
1-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-[(2R)-1-thiophen-3-ylpropan-2-yl]urea
CID 94755950

Frequently Asked Questions

What is the IUPAC name of 2-[(1-thiophen-3-ylpropan-2-ylcarbamoylamino)methyl]butanoic acid?
The IUPAC name of 2-[(1-thiophen-3-ylpropan-2-ylcarbamoylamino)methyl]butanoic acid (CID 65223500) is 2-[(1-thiophen-3-ylpropan-2-ylcarbamoylamino)methyl]butanoic acid.
What is the SMILES notation for 2-[(1-thiophen-3-ylpropan-2-ylcarbamoylamino)methyl]butanoic acid?
The canonical SMILES for 2-[(1-thiophen-3-ylpropan-2-ylcarbamoylamino)methyl]butanoic acid is CCC(CNC(=O)NC(C)Cc1ccsc1)C(=O)O.
What is the InChIKey of 2-[(1-thiophen-3-ylpropan-2-ylcarbamoylamino)methyl]butanoic acid?
The InChIKey is OMQHEPJAVGTXMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3S/c1-3-11(12(16)17)7-14-13(18)15-9(2)6-10-4-5-19-8-10/h4-5,8-9,11H,3,6-7H2,1-2H3,(H,16,17)(H2,14,15,18).
What are the key properties of 2-[(1-thiophen-3-ylpropan-2-ylcarbamoylamino)methyl]butanoic acid?
2-[(1-thiophen-3-ylpropan-2-ylcarbamoylamino)methyl]butanoic acid has a molecular weight of 284.38 g/mol, XLogP of 2.09, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-thiophen-3-ylpropan-2-ylcarbamoylamino)methyl]butanoic acid is sourced from PubChem (CID 65223500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).