2-methyl-2-(thiophen-3-ylmethylcarbamoylamino)pentanoic acid

C12H18N2O3S — CID 63244586

IUPAC2-methyl-2-(thiophen-3-ylmethylcarbamoylamino)pentanoic acid
SMILESCCCC(C)(NC(=O)NCc1ccsc1)C(=O)O
InChIInChI=1S/C12H18N2O3S/c1-3-5-12(2,10(15)16)14-11(17)13-7-9-4-6-18-8-9/h4,6,8H,3,5,7H2,1-2H3,(H,15,16)(H2,13,14,17)
InChIKeyWGOOJCPZKHQEKE-UHFFFAOYSA-N
MW270.35 g/mol
LogP2.19
Rot. Bonds6

About 2-methyl-2-(thiophen-3-ylmethylcarbamoylamino)pentanoic acid

2-methyl-2-(thiophen-3-ylmethylcarbamoylamino)pentanoic acid (PubChem CID 63244586) has the molecular formula C12H18N2O3S and a molecular weight of 270.35 g/mol. Its IUPAC name is 2-methyl-2-(thiophen-3-ylmethylcarbamoylamino)pentanoic acid.

Molecular Properties

Compound Name2-methyl-2-(thiophen-3-ylmethylcarbamoylamino)pentanoic acid
PubChem CID63244586
Molecular FormulaC12H18N2O3S
Molecular Weight270.35 g/mol
Exact Mass270.10
IUPAC Name2-methyl-2-(thiophen-3-ylmethylcarbamoylamino)pentanoic acid
SMILESCCCC(C)(NC(=O)NCc1ccsc1)C(=O)O
InChIInChI=1S/C12H18N2O3S/c1-3-5-12(2,10(15)16)14-11(17)13-7-9-4-6-18-8-9/h4,6,8H,3,5,7H2,1-2H3,(H,15,16)(H2,13,14,17)
InChIKeyWGOOJCPZKHQEKE-UHFFFAOYSA-N
XLogP2.19
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4-bromophenyl)methylcarbamoylamino]-2-methylpentanoic acid
CID 61196456
2-methyl-2-[(3-methylphenyl)methylcarbamoylamino]pentanoic acid
CID 61205187
2-methyl-2-(1-thiophen-3-ylethylcarbamoylamino)pentanoic acid
CID 62843561
2-[(3-chloro-4-fluorophenyl)methylcarbamoylamino]-2-methylpentanoic acid
CID 62533110
1-(4-hydroxy-2,2-dimethylbutyl)-3-(thiophen-3-ylmethyl)urea
CID 111504565
2-[(2,5-difluorophenyl)methylcarbamoylamino]-2-methylpentanoic acid
CID 63792612
2-(butylcarbamoylamino)-2-methylpentanoic acid
CID 43619164
1-prop-2-ynyl-3-(thiophen-3-ylmethyl)urea
CID 130682664
3-(thiophen-3-ylmethylcarbamoylamino)propanoic acid
CID 63244721
2-[(4-fluorophenyl)methylcarbamoylamino]-2-methylbutanoic acid
CID 16788213
2-[(1,3-dimethylpyrazol-4-yl)methylcarbamoylamino]-2-methylpentanoic acid
CID 115991321
2-methyl-2-(3-methylbut-2-enylcarbamoylamino)pentanoic acid
CID 106191134

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(thiophen-3-ylmethylcarbamoylamino)pentanoic acid?
The IUPAC name of 2-methyl-2-(thiophen-3-ylmethylcarbamoylamino)pentanoic acid (CID 63244586) is 2-methyl-2-(thiophen-3-ylmethylcarbamoylamino)pentanoic acid.
What is the SMILES notation for 2-methyl-2-(thiophen-3-ylmethylcarbamoylamino)pentanoic acid?
The canonical SMILES for 2-methyl-2-(thiophen-3-ylmethylcarbamoylamino)pentanoic acid is CCCC(C)(NC(=O)NCc1ccsc1)C(=O)O.
What is the InChIKey of 2-methyl-2-(thiophen-3-ylmethylcarbamoylamino)pentanoic acid?
The InChIKey is WGOOJCPZKHQEKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3S/c1-3-5-12(2,10(15)16)14-11(17)13-7-9-4-6-18-8-9/h4,6,8H,3,5,7H2,1-2H3,(H,15,16)(H2,13,14,17).
What are the key properties of 2-methyl-2-(thiophen-3-ylmethylcarbamoylamino)pentanoic acid?
2-methyl-2-(thiophen-3-ylmethylcarbamoylamino)pentanoic acid has a molecular weight of 270.35 g/mol, XLogP of 2.19, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(thiophen-3-ylmethylcarbamoylamino)pentanoic acid is sourced from PubChem (CID 63244586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).