4-[(5-methylthiophen-2-yl)methylcarbamoylamino]-4-oxobutanoic acid

C11H14N2O4S — CID 62056901

IUPAC4-[(5-methylthiophen-2-yl)methylcarbamoylamino]-4-oxobutanoic acid
SMILESCc1ccc(CNC(=O)NC(=O)CCC(=O)O)s1
InChIInChI=1S/C11H14N2O4S/c1-7-2-3-8(18-7)6-12-11(17)13-9(14)4-5-10(15)16/h2-3H,4-6H2,1H3,(H,15,16)(H2,12,13,14,17)
InChIKeyPUEBSERKYOANMG-UHFFFAOYSA-N
MW270.31 g/mol
LogP1.25
Rot. Bonds5

About 4-[(5-methylthiophen-2-yl)methylcarbamoylamino]-4-oxobutanoic acid

4-[(5-methylthiophen-2-yl)methylcarbamoylamino]-4-oxobutanoic acid (PubChem CID 62056901) has the molecular formula C11H14N2O4S and a molecular weight of 270.31 g/mol. Its IUPAC name is 4-[(5-methylthiophen-2-yl)methylcarbamoylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(5-methylthiophen-2-yl)methylcarbamoylamino]-4-oxobutanoic acid
PubChem CID62056901
Molecular FormulaC11H14N2O4S
Molecular Weight270.31 g/mol
Exact Mass270.07
IUPAC Name4-[(5-methylthiophen-2-yl)methylcarbamoylamino]-4-oxobutanoic acid
SMILESCc1ccc(CNC(=O)NC(=O)CCC(=O)O)s1
InChIInChI=1S/C11H14N2O4S/c1-7-2-3-8(18-7)6-12-11(17)13-9(14)4-5-10(15)16/h2-3H,4-6H2,1H3,(H,15,16)(H2,12,13,14,17)
InChIKeyPUEBSERKYOANMG-UHFFFAOYSA-N
XLogP1.25
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.31
LogP ≤ 51.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-chloro-N-[(5-methylthiophen-2-yl)methylcarbamoyl]propanamide
CID 62057821
4-oxo-4-(thiophen-2-ylmethylcarbamoylamino)butanoic acid
CID 43363851
methyl 4-[(5-methylthiophen-2-yl)methylamino]-4-oxobutanoate
CID 110733948
2-hydroxy-N-[(5-methylthiophen-2-yl)methyl]acetamide
CID 130685032
3-[(5-ethylthiophen-2-yl)methylcarbamoylamino]propanoic acid
CID 106005623
(2S)-3-methyl-2-[(5-methylthiophen-2-yl)methylcarbamoylamino]butanoic acid
CID 55029485
(2R)-3-hydroxy-2-[(5-methylthiophen-2-yl)methylcarbamoylamino]propanoic acid
CID 80756878
2-methoxy-N-[(5-methylthiophen-2-yl)methyl]acetamide
CID 60776039
3-methyl-N-[(5-methylthiophen-2-yl)methyl]butanamide
CID 110733947
N-[(5-methylthiophen-2-yl)methyl]-3-(propan-2-ylamino)propanamide
CID 62058099
2-[(5-methylthiophen-2-yl)methylcarbamoyl-propan-2-ylamino]acetic acid
CID 62056404
7-amino-N-[(5-methylthiophen-2-yl)methyl]heptanamide
CID 55029800

Frequently Asked Questions

What is the IUPAC name of 4-[(5-methylthiophen-2-yl)methylcarbamoylamino]-4-oxobutanoic acid?
The IUPAC name of 4-[(5-methylthiophen-2-yl)methylcarbamoylamino]-4-oxobutanoic acid (CID 62056901) is 4-[(5-methylthiophen-2-yl)methylcarbamoylamino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[(5-methylthiophen-2-yl)methylcarbamoylamino]-4-oxobutanoic acid?
The canonical SMILES for 4-[(5-methylthiophen-2-yl)methylcarbamoylamino]-4-oxobutanoic acid is Cc1ccc(CNC(=O)NC(=O)CCC(=O)O)s1.
What is the InChIKey of 4-[(5-methylthiophen-2-yl)methylcarbamoylamino]-4-oxobutanoic acid?
The InChIKey is PUEBSERKYOANMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O4S/c1-7-2-3-8(18-7)6-12-11(17)13-9(14)4-5-10(15)16/h2-3H,4-6H2,1H3,(H,15,16)(H2,12,13,14,17).
What are the key properties of 4-[(5-methylthiophen-2-yl)methylcarbamoylamino]-4-oxobutanoic acid?
4-[(5-methylthiophen-2-yl)methylcarbamoylamino]-4-oxobutanoic acid has a molecular weight of 270.31 g/mol, XLogP of 1.25, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-methylthiophen-2-yl)methylcarbamoylamino]-4-oxobutanoic acid is sourced from PubChem (CID 62056901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).