propan-2-yl (2S)-3-methyl-2-(thiophene-2-carbonylamino)butanoate

C13H19NO3S — CID 156853725

IUPACpropan-2-yl (2S)-3-methyl-2-(thiophene-2-carbonylamino)butanoate
SMILESCC(C)OC(=O)[C@@H](NC(=O)c1cccs1)C(C)C
InChIInChI=1S/C13H19NO3S/c1-8(2)11(13(16)17-9(3)4)14-12(15)10-6-5-7-18-10/h5-9,11H,1-4H3,(H,14,15)/t11-/m0/s1
InChIKeyYABHMQSRYOOACU-NSHDSACASA-N
MW269.37 g/mol
LogP2.45
Rot. Bonds5

About propan-2-yl (2S)-3-methyl-2-(thiophene-2-carbonylamino)butanoate

propan-2-yl (2S)-3-methyl-2-(thiophene-2-carbonylamino)butanoate (PubChem CID 156853725) has the molecular formula C13H19NO3S and a molecular weight of 269.37 g/mol. Its IUPAC name is propan-2-yl (2S)-3-methyl-2-(thiophene-2-carbonylamino)butanoate.

Molecular Properties

Compound Namepropan-2-yl (2S)-3-methyl-2-(thiophene-2-carbonylamino)butanoate
PubChem CID156853725
Molecular FormulaC13H19NO3S
Molecular Weight269.37 g/mol
Exact Mass269.11
IUPAC Namepropan-2-yl (2S)-3-methyl-2-(thiophene-2-carbonylamino)butanoate
SMILESCC(C)OC(=O)[C@@H](NC(=O)c1cccs1)C(C)C
InChIInChI=1S/C13H19NO3S/c1-8(2)11(13(16)17-9(3)4)14-12(15)10-6-5-7-18-10/h5-9,11H,1-4H3,(H,14,15)/t11-/m0/s1
InChIKeyYABHMQSRYOOACU-NSHDSACASA-N
XLogP2.45
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-3-methyl-2-(thiophene-2-carbonylamino)butanoate?
The IUPAC name of propan-2-yl (2S)-3-methyl-2-(thiophene-2-carbonylamino)butanoate (CID 156853725) is propan-2-yl (2S)-3-methyl-2-(thiophene-2-carbonylamino)butanoate.
What is the SMILES notation for propan-2-yl (2S)-3-methyl-2-(thiophene-2-carbonylamino)butanoate?
The canonical SMILES for propan-2-yl (2S)-3-methyl-2-(thiophene-2-carbonylamino)butanoate is CC(C)OC(=O)[C@@H](NC(=O)c1cccs1)C(C)C.
What is the InChIKey of propan-2-yl (2S)-3-methyl-2-(thiophene-2-carbonylamino)butanoate?
The InChIKey is YABHMQSRYOOACU-NSHDSACASA-N. The full InChI is InChI=1S/C13H19NO3S/c1-8(2)11(13(16)17-9(3)4)14-12(15)10-6-5-7-18-10/h5-9,11H,1-4H3,(H,14,15)/t11-/m0/s1.
What are the key properties of propan-2-yl (2S)-3-methyl-2-(thiophene-2-carbonylamino)butanoate?
propan-2-yl (2S)-3-methyl-2-(thiophene-2-carbonylamino)butanoate has a molecular weight of 269.37 g/mol, XLogP of 2.45, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2S)-3-methyl-2-(thiophene-2-carbonylamino)butanoate is sourced from PubChem (CID 156853725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).