butyl (2S)-3-methyl-2-(thiophene-2-carbonylamino)butanoate

C14H21NO3S — CID 156853729

IUPACbutyl (2S)-3-methyl-2-(thiophene-2-carbonylamino)butanoate
SMILESCCCCOC(=O)[C@@H](NC(=O)c1cccs1)C(C)C
InChIInChI=1S/C14H21NO3S/c1-4-5-8-18-14(17)12(10(2)3)15-13(16)11-7-6-9-19-11/h6-7,9-10,12H,4-5,8H2,1-3H3,(H,15,16)/t12-/m0/s1
InChIKeyOIRFQCBCVXFUGO-LBPRGKRZSA-N
MW283.39 g/mol
LogP2.85
Rot. Bonds7

About butyl (2S)-3-methyl-2-(thiophene-2-carbonylamino)butanoate

butyl (2S)-3-methyl-2-(thiophene-2-carbonylamino)butanoate (PubChem CID 156853729) has the molecular formula C14H21NO3S and a molecular weight of 283.39 g/mol. Its IUPAC name is butyl (2S)-3-methyl-2-(thiophene-2-carbonylamino)butanoate.

Molecular Properties

Compound Namebutyl (2S)-3-methyl-2-(thiophene-2-carbonylamino)butanoate
PubChem CID156853729
Molecular FormulaC14H21NO3S
Molecular Weight283.39 g/mol
Exact Mass283.12
IUPAC Namebutyl (2S)-3-methyl-2-(thiophene-2-carbonylamino)butanoate
SMILESCCCCOC(=O)[C@@H](NC(=O)c1cccs1)C(C)C
InChIInChI=1S/C14H21NO3S/c1-4-5-8-18-14(17)12(10(2)3)15-13(16)11-7-6-9-19-11/h6-7,9-10,12H,4-5,8H2,1-3H3,(H,15,16)/t12-/m0/s1
InChIKeyOIRFQCBCVXFUGO-LBPRGKRZSA-N
XLogP2.85
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.39
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

nonyl 2-(thiophene-2-carbonylamino)propanoate
CID 6422194
(1-amino-1-oxopropan-2-yl) 3-methyl-2-(thiophene-2-carbonylamino)butanoate
CID 45354563
3-methyl-2-(thiophene-2-carbonylamino)butanoate
CID 4067887
N-[3-methyl-1-[3-(methylamino)propylamino]-1-oxobutan-2-yl]thiophene-2-carboxamide
CID 119432694
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] (2R)-3-methyl-2-(thiophene-2-carbonylamino)butanoate
CID 8556804
[2-(4-methoxyanilino)-2-oxoethyl] (2R)-3-methyl-2-(thiophene-2-carbonylamino)butanoate
CID 8556562
butyl 3-(thiophene-2-carbonylamino)propanoate
CID 91704806
N-[3-hydroxy-1-(octylamino)-1-oxobutan-2-yl]thiophene-2-carboxamide
CID 123551290
methyl 3-methyl-2-[2-(thiophene-2-carbonylamino)propanoylamino]butanoate
CID 43409419
N-[1-(2-aminoethylamino)-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide
CID 119384385
diethyl 2-(thiophene-2-carbonylamino)propanedioate
CID 43409057
2-[[3-methyl-2-(thiophene-2-carbonylamino)butanoyl]amino]butanoic acid
CID 119223879

Frequently Asked Questions

What is the IUPAC name of butyl (2S)-3-methyl-2-(thiophene-2-carbonylamino)butanoate?
The IUPAC name of butyl (2S)-3-methyl-2-(thiophene-2-carbonylamino)butanoate (CID 156853729) is butyl (2S)-3-methyl-2-(thiophene-2-carbonylamino)butanoate.
What is the SMILES notation for butyl (2S)-3-methyl-2-(thiophene-2-carbonylamino)butanoate?
The canonical SMILES for butyl (2S)-3-methyl-2-(thiophene-2-carbonylamino)butanoate is CCCCOC(=O)[C@@H](NC(=O)c1cccs1)C(C)C.
What is the InChIKey of butyl (2S)-3-methyl-2-(thiophene-2-carbonylamino)butanoate?
The InChIKey is OIRFQCBCVXFUGO-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H21NO3S/c1-4-5-8-18-14(17)12(10(2)3)15-13(16)11-7-6-9-19-11/h6-7,9-10,12H,4-5,8H2,1-3H3,(H,15,16)/t12-/m0/s1.
What are the key properties of butyl (2S)-3-methyl-2-(thiophene-2-carbonylamino)butanoate?
butyl (2S)-3-methyl-2-(thiophene-2-carbonylamino)butanoate has a molecular weight of 283.39 g/mol, XLogP of 2.85, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (2S)-3-methyl-2-(thiophene-2-carbonylamino)butanoate is sourced from PubChem (CID 156853729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).