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

C12H17NO3S — CID 156853741

IUPACethyl (2S)-3-methyl-2-(thiophene-2-carbonylamino)butanoate
SMILESCCOC(=O)[C@@H](NC(=O)c1cccs1)C(C)C
InChIInChI=1S/C12H17NO3S/c1-4-16-12(15)10(8(2)3)13-11(14)9-6-5-7-17-9/h5-8,10H,4H2,1-3H3,(H,13,14)/t10-/m0/s1
InChIKeyYZZLNBREOFZDCQ-JTQLQIEISA-N
MW255.34 g/mol
LogP2.07
Rot. Bonds5

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

ethyl (2S)-3-methyl-2-(thiophene-2-carbonylamino)butanoate (PubChem CID 156853741) has the molecular formula C12H17NO3S and a molecular weight of 255.34 g/mol. Its IUPAC name is ethyl (2S)-3-methyl-2-(thiophene-2-carbonylamino)butanoate.

Molecular Properties

Compound Nameethyl (2S)-3-methyl-2-(thiophene-2-carbonylamino)butanoate
PubChem CID156853741
Molecular FormulaC12H17NO3S
Molecular Weight255.34 g/mol
Exact Mass255.09
IUPAC Nameethyl (2S)-3-methyl-2-(thiophene-2-carbonylamino)butanoate
SMILESCCOC(=O)[C@@H](NC(=O)c1cccs1)C(C)C
InChIInChI=1S/C12H17NO3S/c1-4-16-12(15)10(8(2)3)13-11(14)9-6-5-7-17-9/h5-8,10H,4H2,1-3H3,(H,13,14)/t10-/m0/s1
InChIKeyYZZLNBREOFZDCQ-JTQLQIEISA-N
XLogP2.07
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Thiophene-2-carboxamide, N-tetrahydrofurfuryl-
CID 531922
l-Proline, N-(2-thienylcarbonyl)-, methyl ester
CID 531389
[(Thiophene-2-carbonyl)amino] acetic acid methyl ester
CID 531395
((2-Thienylcarbonyl)amino)acetic acid
CID 679227
(2S)-3-methyl-N-[(2S)-4-methyl-1-oxopentan-2-yl]-2-(thiophen-2-ylformamido)butanamide
CID 25093406
Ethyl (5-bromothiophene-2-carbonyl)glycinate
CID 2225106
Methyl 4-methyl-2-(2-thienylcarbonylamino)pentanoate
CID 2916225
N-(2-methyl-2-morpholin-4-ylpropyl)thiophene-2-carboxamide
CID 25162372
N-(3-methoxypropyl)thiophene-2-carboxamide
CID 2057652
N-(3-morpholin-4-ylpropyl)thiophene-2-carboxamide
CID 2292963
methyl N-[(thiophen-2-ylmethyl)carbamoyl]-L-valinate
CID 663465
N-(3-ethoxypropyl)thiophene-2-carboxamide
CID 2180987

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-3-methyl-2-(thiophene-2-carbonylamino)butanoate?
The IUPAC name of ethyl (2S)-3-methyl-2-(thiophene-2-carbonylamino)butanoate (CID 156853741) is ethyl (2S)-3-methyl-2-(thiophene-2-carbonylamino)butanoate.
What is the SMILES notation for ethyl (2S)-3-methyl-2-(thiophene-2-carbonylamino)butanoate?
The canonical SMILES for ethyl (2S)-3-methyl-2-(thiophene-2-carbonylamino)butanoate is CCOC(=O)[C@@H](NC(=O)c1cccs1)C(C)C.
What is the InChIKey of ethyl (2S)-3-methyl-2-(thiophene-2-carbonylamino)butanoate?
The InChIKey is YZZLNBREOFZDCQ-JTQLQIEISA-N. The full InChI is InChI=1S/C12H17NO3S/c1-4-16-12(15)10(8(2)3)13-11(14)9-6-5-7-17-9/h5-8,10H,4H2,1-3H3,(H,13,14)/t10-/m0/s1.
What are the key properties of ethyl (2S)-3-methyl-2-(thiophene-2-carbonylamino)butanoate?
ethyl (2S)-3-methyl-2-(thiophene-2-carbonylamino)butanoate has a molecular weight of 255.34 g/mol, XLogP of 2.07, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-3-methyl-2-(thiophene-2-carbonylamino)butanoate is sourced from PubChem (CID 156853741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).