3-[(4,5-dimethylthiophen-2-yl)methylcarbamoylamino]-2-hydroxypropanoic acid

C11H16N2O4S — CID 66166580

IUPAC3-[(4,5-dimethylthiophen-2-yl)methylcarbamoylamino]-2-hydroxypropanoic acid
SMILESCc1cc(CNC(=O)NCC(O)C(=O)O)sc1C
InChIInChI=1S/C11H16N2O4S/c1-6-3-8(18-7(6)2)4-12-11(17)13-5-9(14)10(15)16/h3,9,14H,4-5H2,1-2H3,(H,15,16)(H2,12,13,17)
InChIKeyVCYMOLWGCXRYFV-UHFFFAOYSA-N
MW272.33 g/mol
LogP0.61
Rot. Bonds5

About 3-[(4,5-dimethylthiophen-2-yl)methylcarbamoylamino]-2-hydroxypropanoic acid

3-[(4,5-dimethylthiophen-2-yl)methylcarbamoylamino]-2-hydroxypropanoic acid (PubChem CID 66166580) has the molecular formula C11H16N2O4S and a molecular weight of 272.33 g/mol. Its IUPAC name is 3-[(4,5-dimethylthiophen-2-yl)methylcarbamoylamino]-2-hydroxypropanoic acid.

Molecular Properties

Compound Name3-[(4,5-dimethylthiophen-2-yl)methylcarbamoylamino]-2-hydroxypropanoic acid
PubChem CID66166580
Molecular FormulaC11H16N2O4S
Molecular Weight272.33 g/mol
Exact Mass272.08
IUPAC Name3-[(4,5-dimethylthiophen-2-yl)methylcarbamoylamino]-2-hydroxypropanoic acid
SMILESCc1cc(CNC(=O)NCC(O)C(=O)O)sc1C
InChIInChI=1S/C11H16N2O4S/c1-6-3-8(18-7(6)2)4-12-11(17)13-5-9(14)10(15)16/h3,9,14H,4-5H2,1-2H3,(H,15,16)(H2,12,13,17)
InChIKeyVCYMOLWGCXRYFV-UHFFFAOYSA-N
XLogP0.61
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.33
LogP ≤ 50.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

1-[[(4,5-dimethylthiophen-2-yl)methylcarbamoylamino]methyl]cyclopropane-1-carboxylic acid
CID 113312589
2-chloro-N-[(4,5-dimethylthiophen-2-yl)methylcarbamoyl]propanamide
CID 65245641
2-hydroxy-3-[(2-methylphenyl)methylcarbamoylamino]propanoic acid
CID 66167152
3-[(4,5-dimethylthiophen-2-yl)methylcarbamoylamino]-3-methylbutanoic acid
CID 65245781
2-bromo-N-[(4,5-dimethylthiophen-2-yl)methyl]propanamide
CID 107905367
2-hydroxyethyl N-[(4,5-dimethylthiophen-2-yl)methyl]carbamate
CID 79348993
(2S)-1-[(4,5-dimethylthiophen-2-yl)methylamino]propan-2-ol
CID 106932207
N-[(4,5-dimethylthiophen-2-yl)methyl]-2-methyl-2-(methylamino)propanamide
CID 65241720
2-hydroxy-3-[(2,4,6-trimethylphenyl)carbamoylamino]propanoic acid
CID 66167337
2-[2-[(4,5-dimethylthiophen-2-yl)methylamino]-2-oxoethyl]sulfanylacetic acid
CID 104570047
5-amino-N-[(4,5-dimethylthiophen-2-yl)methyl]-2,4-dimethylbenzamide
CID 102705675
4-amino-N-[(4,5-dimethylthiophen-2-yl)methyl]pentanamide
CID 65241375

Frequently Asked Questions

What is the IUPAC name of 3-[(4,5-dimethylthiophen-2-yl)methylcarbamoylamino]-2-hydroxypropanoic acid?
The IUPAC name of 3-[(4,5-dimethylthiophen-2-yl)methylcarbamoylamino]-2-hydroxypropanoic acid (CID 66166580) is 3-[(4,5-dimethylthiophen-2-yl)methylcarbamoylamino]-2-hydroxypropanoic acid.
What is the SMILES notation for 3-[(4,5-dimethylthiophen-2-yl)methylcarbamoylamino]-2-hydroxypropanoic acid?
The canonical SMILES for 3-[(4,5-dimethylthiophen-2-yl)methylcarbamoylamino]-2-hydroxypropanoic acid is Cc1cc(CNC(=O)NCC(O)C(=O)O)sc1C.
What is the InChIKey of 3-[(4,5-dimethylthiophen-2-yl)methylcarbamoylamino]-2-hydroxypropanoic acid?
The InChIKey is VCYMOLWGCXRYFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O4S/c1-6-3-8(18-7(6)2)4-12-11(17)13-5-9(14)10(15)16/h3,9,14H,4-5H2,1-2H3,(H,15,16)(H2,12,13,17).
What are the key properties of 3-[(4,5-dimethylthiophen-2-yl)methylcarbamoylamino]-2-hydroxypropanoic acid?
3-[(4,5-dimethylthiophen-2-yl)methylcarbamoylamino]-2-hydroxypropanoic acid has a molecular weight of 272.33 g/mol, XLogP of 0.61, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4,5-dimethylthiophen-2-yl)methylcarbamoylamino]-2-hydroxypropanoic acid is sourced from PubChem (CID 66166580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).