ethyl (2S)-4-methyl-2-(thiophene-2-carbonylamino)pentanoate

C13H19NO3S — CID 125041848

IUPACethyl (2S)-4-methyl-2-(thiophene-2-carbonylamino)pentanoate
SMILESCCOC(=O)[C@H](CC(C)C)NC(=O)c1cccs1
InChIInChI=1S/C13H19NO3S/c1-4-17-13(16)10(8-9(2)3)14-12(15)11-6-5-7-18-11/h5-7,9-10H,4,8H2,1-3H3,(H,14,15)/t10-/m0/s1
InChIKeyBAIUQVREGVJCQI-JTQLQIEISA-N
MW269.37 g/mol
LogP2.46
Rot. Bonds6

About ethyl (2S)-4-methyl-2-(thiophene-2-carbonylamino)pentanoate

ethyl (2S)-4-methyl-2-(thiophene-2-carbonylamino)pentanoate (PubChem CID 125041848) has the molecular formula C13H19NO3S and a molecular weight of 269.37 g/mol. Its IUPAC name is ethyl (2S)-4-methyl-2-(thiophene-2-carbonylamino)pentanoate.

Molecular Properties

Compound Nameethyl (2S)-4-methyl-2-(thiophene-2-carbonylamino)pentanoate
PubChem CID125041848
Molecular FormulaC13H19NO3S
Molecular Weight269.37 g/mol
Exact Mass269.11
IUPAC Nameethyl (2S)-4-methyl-2-(thiophene-2-carbonylamino)pentanoate
SMILESCCOC(=O)[C@H](CC(C)C)NC(=O)c1cccs1
InChIInChI=1S/C13H19NO3S/c1-4-17-13(16)10(8-9(2)3)14-12(15)11-6-5-7-18-11/h5-7,9-10H,4,8H2,1-3H3,(H,14,15)/t10-/m0/s1
InChIKeyBAIUQVREGVJCQI-JTQLQIEISA-N
XLogP2.46
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-4-methyl-2-(thiophene-2-carbonylamino)pentanoic acid
CID 42150236
diethyl 2-(thiophene-2-carbonylamino)propanedioate
CID 43409057
ethyl 2-benzamido-4-methylpentanoate
CID 12773376
[(2S)-4-methylpentan-2-yl] (2R)-2-(thiophene-2-carbonylamino)propanoate
CID 95572910
(2R)-4-methyl-2-[[3-phenyl-2-(thiophene-2-carbonylamino)propanoyl]amino]pentanoic acid
CID 119364594
[2-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] thiophene-2-carboxylate
CID 9199387
[2-[[(2R)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] thiophene-2-carboxylate
CID 9199388
4-methyl-2-[[2-(thiophene-2-carbonylamino)acetyl]amino]pentanoic acid
CID 5197370
methyl (2R)-3-sulfanyl-2-(thiophene-2-carbonylamino)propanoate
CID 3042859
ethyl 2-methyl-3-(thiophene-2-carbonylhydrazinylidene)butanoate
CID 3467381
ethyl 3-oxo-2-(thiophene-2-carbonyl)-3-thiophen-2-ylpropanoate
CID 139814505
methyl 2-(thiophene-2-carbonylamino)propanoate
CID 531387

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-4-methyl-2-(thiophene-2-carbonylamino)pentanoate?
The IUPAC name of ethyl (2S)-4-methyl-2-(thiophene-2-carbonylamino)pentanoate (CID 125041848) is ethyl (2S)-4-methyl-2-(thiophene-2-carbonylamino)pentanoate.
What is the SMILES notation for ethyl (2S)-4-methyl-2-(thiophene-2-carbonylamino)pentanoate?
The canonical SMILES for ethyl (2S)-4-methyl-2-(thiophene-2-carbonylamino)pentanoate is CCOC(=O)[C@H](CC(C)C)NC(=O)c1cccs1.
What is the InChIKey of ethyl (2S)-4-methyl-2-(thiophene-2-carbonylamino)pentanoate?
The InChIKey is BAIUQVREGVJCQI-JTQLQIEISA-N. The full InChI is InChI=1S/C13H19NO3S/c1-4-17-13(16)10(8-9(2)3)14-12(15)11-6-5-7-18-11/h5-7,9-10H,4,8H2,1-3H3,(H,14,15)/t10-/m0/s1.
What are the key properties of ethyl (2S)-4-methyl-2-(thiophene-2-carbonylamino)pentanoate?
ethyl (2S)-4-methyl-2-(thiophene-2-carbonylamino)pentanoate has a molecular weight of 269.37 g/mol, XLogP of 2.46, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-4-methyl-2-(thiophene-2-carbonylamino)pentanoate is sourced from PubChem (CID 125041848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).