(2S)-3,3-dimethyl-2-(thiophen-3-ylmethylcarbamoylamino)butanoic acid

C12H18N2O3S — CID 55175255

IUPAC(2S)-3,3-dimethyl-2-(thiophen-3-ylmethylcarbamoylamino)butanoic acid
SMILESCC(C)(C)[C@H](NC(=O)NCc1ccsc1)C(=O)O
InChIInChI=1S/C12H18N2O3S/c1-12(2,3)9(10(15)16)14-11(17)13-6-8-4-5-18-7-8/h4-5,7,9H,6H2,1-3H3,(H,15,16)(H2,13,14,17)/t9-/m1/s1
InChIKeyMXPTXOJCOZTCIM-SECBINFHSA-N
MW270.35 g/mol
LogP2.05
Rot. Bonds4

About (2S)-3,3-dimethyl-2-(thiophen-3-ylmethylcarbamoylamino)butanoic acid

(2S)-3,3-dimethyl-2-(thiophen-3-ylmethylcarbamoylamino)butanoic acid (PubChem CID 55175255) has the molecular formula C12H18N2O3S and a molecular weight of 270.35 g/mol. Its IUPAC name is (2S)-3,3-dimethyl-2-(thiophen-3-ylmethylcarbamoylamino)butanoic acid.

Molecular Properties

Compound Name(2S)-3,3-dimethyl-2-(thiophen-3-ylmethylcarbamoylamino)butanoic acid
PubChem CID55175255
Molecular FormulaC12H18N2O3S
Molecular Weight270.35 g/mol
Exact Mass270.10
IUPAC Name(2S)-3,3-dimethyl-2-(thiophen-3-ylmethylcarbamoylamino)butanoic acid
SMILESCC(C)(C)[C@H](NC(=O)NCc1ccsc1)C(=O)O
InChIInChI=1S/C12H18N2O3S/c1-12(2,3)9(10(15)16)14-11(17)13-6-8-4-5-18-7-8/h4-5,7,9H,6H2,1-3H3,(H,15,16)(H2,13,14,17)/t9-/m1/s1
InChIKeyMXPTXOJCOZTCIM-SECBINFHSA-N
XLogP2.05
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 52.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-3,3-dimethyl-2-(thiophen-3-ylmethylcarbamoylamino)butanoic acid?
The IUPAC name of (2S)-3,3-dimethyl-2-(thiophen-3-ylmethylcarbamoylamino)butanoic acid (CID 55175255) is (2S)-3,3-dimethyl-2-(thiophen-3-ylmethylcarbamoylamino)butanoic acid.
What is the SMILES notation for (2S)-3,3-dimethyl-2-(thiophen-3-ylmethylcarbamoylamino)butanoic acid?
The canonical SMILES for (2S)-3,3-dimethyl-2-(thiophen-3-ylmethylcarbamoylamino)butanoic acid is CC(C)(C)[C@H](NC(=O)NCc1ccsc1)C(=O)O.
What is the InChIKey of (2S)-3,3-dimethyl-2-(thiophen-3-ylmethylcarbamoylamino)butanoic acid?
The InChIKey is MXPTXOJCOZTCIM-SECBINFHSA-N. The full InChI is InChI=1S/C12H18N2O3S/c1-12(2,3)9(10(15)16)14-11(17)13-6-8-4-5-18-7-8/h4-5,7,9H,6H2,1-3H3,(H,15,16)(H2,13,14,17)/t9-/m1/s1.
What are the key properties of (2S)-3,3-dimethyl-2-(thiophen-3-ylmethylcarbamoylamino)butanoic acid?
(2S)-3,3-dimethyl-2-(thiophen-3-ylmethylcarbamoylamino)butanoic acid has a molecular weight of 270.35 g/mol, XLogP of 2.05, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3,3-dimethyl-2-(thiophen-3-ylmethylcarbamoylamino)butanoic acid is sourced from PubChem (CID 55175255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).