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

C14H21NO3S — CID 80707433

IUPACtert-butyl (2S)-3-methyl-2-(thiophene-3-carbonylamino)butanoate
SMILESCC(C)[C@H](NC(=O)c1ccsc1)C(=O)OC(C)(C)C
InChIInChI=1S/C14H21NO3S/c1-9(2)11(13(17)18-14(3,4)5)15-12(16)10-6-7-19-8-10/h6-9,11H,1-5H3,(H,15,16)/t11-/m0/s1
InChIKeyOLAXSBWFADVNLV-NSHDSACASA-N
MW283.39 g/mol
LogP2.84
Rot. Bonds4

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

tert-butyl (2S)-3-methyl-2-(thiophene-3-carbonylamino)butanoate (PubChem CID 80707433) has the molecular formula C14H21NO3S and a molecular weight of 283.39 g/mol. Its IUPAC name is tert-butyl (2S)-3-methyl-2-(thiophene-3-carbonylamino)butanoate.

Molecular Properties

Compound Nametert-butyl (2S)-3-methyl-2-(thiophene-3-carbonylamino)butanoate
PubChem CID80707433
Molecular FormulaC14H21NO3S
Molecular Weight283.39 g/mol
Exact Mass283.12
IUPAC Nametert-butyl (2S)-3-methyl-2-(thiophene-3-carbonylamino)butanoate
SMILESCC(C)[C@H](NC(=O)c1ccsc1)C(=O)OC(C)(C)C
InChIInChI=1S/C14H21NO3S/c1-9(2)11(13(17)18-14(3,4)5)15-12(16)10-6-7-19-8-10/h6-9,11H,1-5H3,(H,15,16)/t11-/m0/s1
InChIKeyOLAXSBWFADVNLV-NSHDSACASA-N
XLogP2.84
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.39
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (2S)-2-[(4-chlorobenzoyl)amino]-3-methylbutanoate
CID 80703086
tert-butyl (2S)-3-methyl-2-(pyrimidine-5-carbonylamino)butanoate
CID 104626655
tert-butyl (2S)-2-[(3-fluorobenzoyl)amino]-3-methylbutanoate
CID 80702490
tert-butyl (2S)-2-[(3-ethylthiophene-2-carbonyl)amino]-3-methylbutanoate
CID 80701845
(2S)-3,3-dimethyl-2-(thiophene-3-carbonylamino)butanoic acid
CID 61143081
methyl 4-methyl-2-(thiophene-3-carbonylamino)pentanoate
CID 43406132
tert-butyl (2S)-3-methyl-2-[(2-methylpyrazole-3-carbonyl)amino]butanoate
CID 80707602
N-(5-methylhexan-2-yl)thiophene-3-carboxamide
CID 134035797
tert-butyl (2R)-2-[(5-bromopyridine-2-carbonyl)amino]-3-methylbutanoate
CID 80997627
tert-butyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 15600481
tert-butyl N-[1-hydroxy-3-phenyl-1-(thiophene-3-carbonylamino)propan-2-yl]carbamate
CID 70399319
tert-butyl (2R)-3-methyl-2-(propan-2-ylcarbamoylamino)butanoate
CID 113331473

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-3-methyl-2-(thiophene-3-carbonylamino)butanoate?
The IUPAC name of tert-butyl (2S)-3-methyl-2-(thiophene-3-carbonylamino)butanoate (CID 80707433) is tert-butyl (2S)-3-methyl-2-(thiophene-3-carbonylamino)butanoate.
What is the SMILES notation for tert-butyl (2S)-3-methyl-2-(thiophene-3-carbonylamino)butanoate?
The canonical SMILES for tert-butyl (2S)-3-methyl-2-(thiophene-3-carbonylamino)butanoate is CC(C)[C@H](NC(=O)c1ccsc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-3-methyl-2-(thiophene-3-carbonylamino)butanoate?
The InChIKey is OLAXSBWFADVNLV-NSHDSACASA-N. The full InChI is InChI=1S/C14H21NO3S/c1-9(2)11(13(17)18-14(3,4)5)15-12(16)10-6-7-19-8-10/h6-9,11H,1-5H3,(H,15,16)/t11-/m0/s1.
What are the key properties of tert-butyl (2S)-3-methyl-2-(thiophene-3-carbonylamino)butanoate?
tert-butyl (2S)-3-methyl-2-(thiophene-3-carbonylamino)butanoate has a molecular weight of 283.39 g/mol, XLogP of 2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-3-methyl-2-(thiophene-3-carbonylamino)butanoate is sourced from PubChem (CID 80707433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).