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

C11H16N2O3S — CID 66354816

IUPAC(2S)-3,3-dimethyl-2-(thiophen-3-ylcarbamoylamino)butanoic acid
SMILESCC(C)(C)[C@H](NC(=O)Nc1ccsc1)C(=O)O
InChIInChI=1S/C11H16N2O3S/c1-11(2,3)8(9(14)15)13-10(16)12-7-4-5-17-6-7/h4-6,8H,1-3H3,(H,14,15)(H2,12,13,16)/t8-/m1/s1
InChIKeyBBKAFXHVTVZCCF-MRVPVSSYSA-N
MW256.33 g/mol
LogP2.37
Rot. Bonds3

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

(2S)-3,3-dimethyl-2-(thiophen-3-ylcarbamoylamino)butanoic acid (PubChem CID 66354816) has the molecular formula C11H16N2O3S and a molecular weight of 256.33 g/mol. Its IUPAC name is (2S)-3,3-dimethyl-2-(thiophen-3-ylcarbamoylamino)butanoic acid.

Molecular Properties

Compound Name(2S)-3,3-dimethyl-2-(thiophen-3-ylcarbamoylamino)butanoic acid
PubChem CID66354816
Molecular FormulaC11H16N2O3S
Molecular Weight256.33 g/mol
Exact Mass256.09
IUPAC Name(2S)-3,3-dimethyl-2-(thiophen-3-ylcarbamoylamino)butanoic acid
SMILESCC(C)(C)[C@H](NC(=O)Nc1ccsc1)C(=O)O
InChIInChI=1S/C11H16N2O3S/c1-11(2,3)8(9(14)15)13-10(16)12-7-4-5-17-6-7/h4-6,8H,1-3H3,(H,14,15)(H2,12,13,16)/t8-/m1/s1
InChIKeyBBKAFXHVTVZCCF-MRVPVSSYSA-N
XLogP2.37
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.33
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-3,3-dimethyl-2-(thiophene-3-carbonylamino)butanoic acid
CID 61143081
(2R)-3,3-dimethyl-2-(1-thiophen-3-ylpropan-2-ylcarbamoylamino)butanoic acid
CID 103927769
2-[(4-ethylphenyl)carbamoylamino]-3,3-dimethylbutanoic acid
CID 61190716
(2S)-2-[(3-chlorophenyl)carbamoylamino]-3,3-dimethylbutanoic acid
CID 61143282
2-[(3-acetylphenyl)carbamoylamino]-3,3-dimethylbutanoic acid
CID 61339526
(2R)-3,3-dimethyl-2-[(6-methyl-3-pyridinyl)carbamoylamino]butanoic acid
CID 103928206
4-hydroxy-2-(thiophen-3-ylcarbamoylamino)butanoic acid
CID 66356513
(2R)-2-[(3-fluoro-4-methylphenyl)carbamoylamino]-3,3-dimethylbutanoic acid
CID 103927550
(2S)-2-[(3-fluoro-4-methylphenyl)carbamoylamino]-3,3-dimethylbutanoic acid
CID 61190553
2-methyl-3-oxo-3-(thiophen-3-ylamino)propanoic acid
CID 114898720
(2R)-2-amino-3,3-dimethyl-N-thiophen-3-ylbutanamide
CID 103930136
3,3-dimethyl-2-[(2-methylphenyl)carbamoylamino]butanoic acid
CID 61196857

Frequently Asked Questions

What is the IUPAC name of (2S)-3,3-dimethyl-2-(thiophen-3-ylcarbamoylamino)butanoic acid?
The IUPAC name of (2S)-3,3-dimethyl-2-(thiophen-3-ylcarbamoylamino)butanoic acid (CID 66354816) is (2S)-3,3-dimethyl-2-(thiophen-3-ylcarbamoylamino)butanoic acid.
What is the SMILES notation for (2S)-3,3-dimethyl-2-(thiophen-3-ylcarbamoylamino)butanoic acid?
The canonical SMILES for (2S)-3,3-dimethyl-2-(thiophen-3-ylcarbamoylamino)butanoic acid is CC(C)(C)[C@H](NC(=O)Nc1ccsc1)C(=O)O.
What is the InChIKey of (2S)-3,3-dimethyl-2-(thiophen-3-ylcarbamoylamino)butanoic acid?
The InChIKey is BBKAFXHVTVZCCF-MRVPVSSYSA-N. The full InChI is InChI=1S/C11H16N2O3S/c1-11(2,3)8(9(14)15)13-10(16)12-7-4-5-17-6-7/h4-6,8H,1-3H3,(H,14,15)(H2,12,13,16)/t8-/m1/s1.
What are the key properties of (2S)-3,3-dimethyl-2-(thiophen-3-ylcarbamoylamino)butanoic acid?
(2S)-3,3-dimethyl-2-(thiophen-3-ylcarbamoylamino)butanoic acid has a molecular weight of 256.33 g/mol, XLogP of 2.37, 3 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-ylcarbamoylamino)butanoic acid is sourced from PubChem (CID 66354816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).