2-methyl-4-(thiophen-2-ylmethylcarbamoylamino)butanoic acid

C11H16N2O3S — CID 80540659

IUPAC2-methyl-4-(thiophen-2-ylmethylcarbamoylamino)butanoic acid
SMILESCC(CCNC(=O)NCc1cccs1)C(=O)O
InChIInChI=1S/C11H16N2O3S/c1-8(10(14)15)4-5-12-11(16)13-7-9-3-2-6-17-9/h2-3,6,8H,4-5,7H2,1H3,(H,14,15)(H2,12,13,16)
InChIKeyBXHLCMCKUCUYQL-UHFFFAOYSA-N
MW256.33 g/mol
LogP1.66
Rot. Bonds6

About 2-methyl-4-(thiophen-2-ylmethylcarbamoylamino)butanoic acid

2-methyl-4-(thiophen-2-ylmethylcarbamoylamino)butanoic acid (PubChem CID 80540659) has the molecular formula C11H16N2O3S and a molecular weight of 256.33 g/mol. Its IUPAC name is 2-methyl-4-(thiophen-2-ylmethylcarbamoylamino)butanoic acid.

Molecular Properties

Compound Name2-methyl-4-(thiophen-2-ylmethylcarbamoylamino)butanoic acid
PubChem CID80540659
Molecular FormulaC11H16N2O3S
Molecular Weight256.33 g/mol
Exact Mass256.09
IUPAC Name2-methyl-4-(thiophen-2-ylmethylcarbamoylamino)butanoic acid
SMILESCC(CCNC(=O)NCc1cccs1)C(=O)O
InChIInChI=1S/C11H16N2O3S/c1-8(10(14)15)4-5-12-11(16)13-7-9-3-2-6-17-9/h2-3,6,8H,4-5,7H2,1H3,(H,14,15)(H2,12,13,16)
InChIKeyBXHLCMCKUCUYQL-UHFFFAOYSA-N
XLogP1.66
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.33
LogP ≤ 51.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-methylbutyl)-3-(thiophen-2-ylmethyl)urea
CID 110706923
1-[(3S)-3-hydroxy-3-phenylpropyl]-3-(thiophen-2-ylmethyl)urea
CID 96566343
1-[(3R)-3-hydroxy-3-phenylpropyl]-3-(thiophen-2-ylmethyl)urea
CID 96566342
3-(thiophen-2-ylmethylcarbamoylamino)propanoic acid
CID 16794949
(2S,3R)-3-hydroxy-2-(thiophen-2-ylmethylcarbamoylamino)butanoic acid
CID 104965843
2-methyl-3-oxo-3-(thiophen-2-ylmethylamino)propanoic acid
CID 114897313
(2R)-3-hydroxy-2-(thiophen-2-ylmethylcarbamoylamino)propanoic acid
CID 80757322
1-[2-[(S)-phenylsulfinyl]ethyl]-3-(thiophen-2-ylmethyl)urea
CID 95770892
1-(thiophen-2-ylmethyl)-3-(1-thiophen-2-ylpropan-2-yl)urea
CID 45497246
(2S)-4-methoxy-4-oxo-2-(thiophen-2-ylmethylcarbamoylamino)butanoic acid
CID 63304895
1-[2-(2-hydroxyethyl)-4-methylpentyl]-3-(thiophen-2-ylmethyl)urea
CID 111503737
2-methyl-4-(thiophen-2-ylamino)butanoic acid
CID 115220490

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(thiophen-2-ylmethylcarbamoylamino)butanoic acid?
The IUPAC name of 2-methyl-4-(thiophen-2-ylmethylcarbamoylamino)butanoic acid (CID 80540659) is 2-methyl-4-(thiophen-2-ylmethylcarbamoylamino)butanoic acid.
What is the SMILES notation for 2-methyl-4-(thiophen-2-ylmethylcarbamoylamino)butanoic acid?
The canonical SMILES for 2-methyl-4-(thiophen-2-ylmethylcarbamoylamino)butanoic acid is CC(CCNC(=O)NCc1cccs1)C(=O)O.
What is the InChIKey of 2-methyl-4-(thiophen-2-ylmethylcarbamoylamino)butanoic acid?
The InChIKey is BXHLCMCKUCUYQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O3S/c1-8(10(14)15)4-5-12-11(16)13-7-9-3-2-6-17-9/h2-3,6,8H,4-5,7H2,1H3,(H,14,15)(H2,12,13,16).
What are the key properties of 2-methyl-4-(thiophen-2-ylmethylcarbamoylamino)butanoic acid?
2-methyl-4-(thiophen-2-ylmethylcarbamoylamino)butanoic acid has a molecular weight of 256.33 g/mol, XLogP of 1.66, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(thiophen-2-ylmethylcarbamoylamino)butanoic acid is sourced from PubChem (CID 80540659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).