tert-butyl (2S)-2-[(3-ethylthiophene-2-carbonyl)amino]-3-methylbutanoate

C16H25NO3S — CID 80701845

IUPACtert-butyl (2S)-2-[(3-ethylthiophene-2-carbonyl)amino]-3-methylbutanoate
SMILESCCc1ccsc1C(=O)N[C@H](C(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C16H25NO3S/c1-7-11-8-9-21-13(11)14(18)17-12(10(2)3)15(19)20-16(4,5)6/h8-10,12H,7H2,1-6H3,(H,17,18)/t12-/m0/s1
InChIKeyPOYRTDITTGPEJN-LBPRGKRZSA-N
MW311.45 g/mol
LogP3.41
Rot. Bonds5

About tert-butyl (2S)-2-[(3-ethylthiophene-2-carbonyl)amino]-3-methylbutanoate

tert-butyl (2S)-2-[(3-ethylthiophene-2-carbonyl)amino]-3-methylbutanoate (PubChem CID 80701845) has the molecular formula C16H25NO3S and a molecular weight of 311.45 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(3-ethylthiophene-2-carbonyl)amino]-3-methylbutanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(3-ethylthiophene-2-carbonyl)amino]-3-methylbutanoate
PubChem CID80701845
Molecular FormulaC16H25NO3S
Molecular Weight311.45 g/mol
Exact Mass311.16
IUPAC Nametert-butyl (2S)-2-[(3-ethylthiophene-2-carbonyl)amino]-3-methylbutanoate
SMILESCCc1ccsc1C(=O)N[C@H](C(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C16H25NO3S/c1-7-11-8-9-21-13(11)14(18)17-12(10(2)3)15(19)20-16(4,5)6/h8-10,12H,7H2,1-6H3,(H,17,18)/t12-/m0/s1
InChIKeyPOYRTDITTGPEJN-LBPRGKRZSA-N
XLogP3.41
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.45
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (2R)-2-[(4-ethylthiadiazole-5-carbonyl)amino]-3-methylbutanoate
CID 81000063
tert-butyl (2S)-3-methyl-2-(thiophene-3-carbonylamino)butanoate
CID 80707433
N-(1-cyanoethyl)-3-ethylthiophene-2-carboxamide
CID 78989474
tert-butyl (2S)-2-[(4-chlorobenzoyl)amino]-3-methylbutanoate
CID 80703086
methyl 2-[(3-chlorothiophene-2-carbonyl)amino]-3-methylbutanoate
CID 80641746
tert-butyl (2S)-3-methyl-2-[(2-methylpyrazole-3-carbonyl)amino]butanoate
CID 80707602
3-ethyl-N-methylthiophene-2-carboxamide
CID 61341196
tert-butyl (2R)-2-[[2-(dimethylamino)acetyl]amino]-3-methylbutanoate
CID 103775011
(2S)-4-amino-2-[(3-ethylthiophene-2-carbonyl)amino]-4-oxobutanoic acid
CID 55229401
3-ethyl-N-hex-5-yn-3-ylthiophene-2-carboxamide
CID 115647216
3-ethyl-N-(1-hydroxypentan-3-yl)thiophene-2-carboxamide
CID 109479175
tert-butyl (2S)-3-methyl-2-(pyrimidine-5-carbonylamino)butanoate
CID 104626655

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(3-ethylthiophene-2-carbonyl)amino]-3-methylbutanoate?
The IUPAC name of tert-butyl (2S)-2-[(3-ethylthiophene-2-carbonyl)amino]-3-methylbutanoate (CID 80701845) is tert-butyl (2S)-2-[(3-ethylthiophene-2-carbonyl)amino]-3-methylbutanoate.
What is the SMILES notation for tert-butyl (2S)-2-[(3-ethylthiophene-2-carbonyl)amino]-3-methylbutanoate?
The canonical SMILES for tert-butyl (2S)-2-[(3-ethylthiophene-2-carbonyl)amino]-3-methylbutanoate is CCc1ccsc1C(=O)N[C@H](C(=O)OC(C)(C)C)C(C)C.
What is the InChIKey of tert-butyl (2S)-2-[(3-ethylthiophene-2-carbonyl)amino]-3-methylbutanoate?
The InChIKey is POYRTDITTGPEJN-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H25NO3S/c1-7-11-8-9-21-13(11)14(18)17-12(10(2)3)15(19)20-16(4,5)6/h8-10,12H,7H2,1-6H3,(H,17,18)/t12-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[(3-ethylthiophene-2-carbonyl)amino]-3-methylbutanoate?
tert-butyl (2S)-2-[(3-ethylthiophene-2-carbonyl)amino]-3-methylbutanoate has a molecular weight of 311.45 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[(3-ethylthiophene-2-carbonyl)amino]-3-methylbutanoate is sourced from PubChem (CID 80701845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).