(2S)-3,3-dimethyl-2-(thiophene-3-carbonylamino)butanoic acid

C11H15NO3S — CID 61143081

IUPAC(2S)-3,3-dimethyl-2-(thiophene-3-carbonylamino)butanoic acid
SMILESCC(C)(C)[C@H](NC(=O)c1ccsc1)C(=O)O
InChIInChI=1S/C11H15NO3S/c1-11(2,3)8(10(14)15)12-9(13)7-4-5-16-6-7/h4-6,8H,1-3H3,(H,12,13)(H,14,15)/t8-/m1/s1
InChIKeyGLDAPPFCFMHKKJ-MRVPVSSYSA-N
MW241.31 g/mol
LogP1.98
Rot. Bonds3

About (2S)-3,3-dimethyl-2-(thiophene-3-carbonylamino)butanoic acid

(2S)-3,3-dimethyl-2-(thiophene-3-carbonylamino)butanoic acid (PubChem CID 61143081) has the molecular formula C11H15NO3S and a molecular weight of 241.31 g/mol. Its IUPAC name is (2S)-3,3-dimethyl-2-(thiophene-3-carbonylamino)butanoic acid.

Molecular Properties

Compound Name(2S)-3,3-dimethyl-2-(thiophene-3-carbonylamino)butanoic acid
PubChem CID61143081
Molecular FormulaC11H15NO3S
Molecular Weight241.31 g/mol
Exact Mass241.08
IUPAC Name(2S)-3,3-dimethyl-2-(thiophene-3-carbonylamino)butanoic acid
SMILESCC(C)(C)[C@H](NC(=O)c1ccsc1)C(=O)O
InChIInChI=1S/C11H15NO3S/c1-11(2,3)8(10(14)15)12-9(13)7-4-5-16-6-7/h4-6,8H,1-3H3,(H,12,13)(H,14,15)/t8-/m1/s1
InChIKeyGLDAPPFCFMHKKJ-MRVPVSSYSA-N
XLogP1.98
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.31
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-3,3-dimethyl-2-(thiophen-3-ylcarbamoylamino)butanoic acid
CID 66354816
3-sulfanyl-2-(thiophene-3-carbonylamino)propanoic acid
CID 16777992
4-methyl-2-(thiophene-3-carbonylamino)pentanoic acid
CID 16775253
(2S)-2-(thiophene-3-carbonylamino)pentanoic acid
CID 107564268
tert-butyl (2S)-3-methyl-2-(thiophene-3-carbonylamino)butanoate
CID 80707433
(2R)-3,3-dimethyl-2-[(4-methylsulfanylbenzoyl)amino]butanoic acid
CID 93054892
(2S)-2-[[4-(aminomethyl)benzoyl]amino]-3,3-dimethylbutanoic acid
CID 61160949
4-hydroxy-2-(thiophene-3-carbonylamino)butanoic acid
CID 61244362
(2R)-3,3-dimethyl-2-(1-thiophen-3-ylpropan-2-ylcarbamoylamino)butanoic acid
CID 103927769
N-(5-methylhexan-2-yl)thiophene-3-carboxamide
CID 134035797
2-[(3-iodobenzoyl)amino]-3,3-dimethylbutanoic acid
CID 43467790
(2S)-2-[(3-bromobenzoyl)amino]-3,3-dimethylbutanoic acid
CID 61143086

Frequently Asked Questions

What is the IUPAC name of (2S)-3,3-dimethyl-2-(thiophene-3-carbonylamino)butanoic acid?
The IUPAC name of (2S)-3,3-dimethyl-2-(thiophene-3-carbonylamino)butanoic acid (CID 61143081) is (2S)-3,3-dimethyl-2-(thiophene-3-carbonylamino)butanoic acid.
What is the SMILES notation for (2S)-3,3-dimethyl-2-(thiophene-3-carbonylamino)butanoic acid?
The canonical SMILES for (2S)-3,3-dimethyl-2-(thiophene-3-carbonylamino)butanoic acid is CC(C)(C)[C@H](NC(=O)c1ccsc1)C(=O)O.
What is the InChIKey of (2S)-3,3-dimethyl-2-(thiophene-3-carbonylamino)butanoic acid?
The InChIKey is GLDAPPFCFMHKKJ-MRVPVSSYSA-N. The full InChI is InChI=1S/C11H15NO3S/c1-11(2,3)8(10(14)15)12-9(13)7-4-5-16-6-7/h4-6,8H,1-3H3,(H,12,13)(H,14,15)/t8-/m1/s1.
What are the key properties of (2S)-3,3-dimethyl-2-(thiophene-3-carbonylamino)butanoic acid?
(2S)-3,3-dimethyl-2-(thiophene-3-carbonylamino)butanoic acid has a molecular weight of 241.31 g/mol, XLogP of 1.98, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3,3-dimethyl-2-(thiophene-3-carbonylamino)butanoic acid is sourced from PubChem (CID 61143081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).