3-methyl-2-[[2-(thiophene-2-carbonylamino)acetyl]amino]pentanoic acid

C13H18N2O4S — CID 43092634

IUPAC3-methyl-2-[[2-(thiophene-2-carbonylamino)acetyl]amino]pentanoic acid
SMILESCCC(C)C(NC(=O)CNC(=O)c1cccs1)C(=O)O
InChIInChI=1S/C13H18N2O4S/c1-3-8(2)11(13(18)19)15-10(16)7-14-12(17)9-5-4-6-20-9/h4-6,8,11H,3,7H2,1-2H3,(H,14,17)(H,15,16)(H,18,19)
InChIKeyFEUPRJLMAQSQGG-UHFFFAOYSA-N
MW298.36 g/mol
LogP1.09
Rot. Bonds7

About 3-methyl-2-[[2-(thiophene-2-carbonylamino)acetyl]amino]pentanoic acid

3-methyl-2-[[2-(thiophene-2-carbonylamino)acetyl]amino]pentanoic acid (PubChem CID 43092634) has the molecular formula C13H18N2O4S and a molecular weight of 298.36 g/mol. Its IUPAC name is 3-methyl-2-[[2-(thiophene-2-carbonylamino)acetyl]amino]pentanoic acid.

Molecular Properties

Compound Name3-methyl-2-[[2-(thiophene-2-carbonylamino)acetyl]amino]pentanoic acid
PubChem CID43092634
Molecular FormulaC13H18N2O4S
Molecular Weight298.36 g/mol
Exact Mass298.10
IUPAC Name3-methyl-2-[[2-(thiophene-2-carbonylamino)acetyl]amino]pentanoic acid
SMILESCCC(C)C(NC(=O)CNC(=O)c1cccs1)C(=O)O
InChIInChI=1S/C13H18N2O4S/c1-3-8(2)11(13(18)19)15-10(16)7-14-12(17)9-5-4-6-20-9/h4-6,8,11H,3,7H2,1-2H3,(H,14,17)(H,15,16)(H,18,19)
InChIKeyFEUPRJLMAQSQGG-UHFFFAOYSA-N
XLogP1.09
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 51.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-methyl-2-[[2-(thiophene-2-carbonylamino)acetyl]amino]pentanoic acid
CID 5197370
(2R)-2-[[2-(thiophene-2-carbonylamino)acetyl]amino]pentanoic acid
CID 107563695
(2S)-4-methyl-2-[[2-[[2-(thiophene-2-carbonylamino)acetyl]amino]acetyl]amino]pentanoic acid
CID 119361200
N-[2-[[(1R)-1-(3,4-diethoxyphenyl)ethyl]amino]-2-oxoethyl]thiophene-2-carboxamide
CID 9418935
N-[2-[[(2S)-1-aminopropan-2-yl]amino]-2-oxoethyl]thiophene-2-carboxamide;hydrochloride
CID 120506210
(2S,3R)-3-hydroxy-2-[4-(thiophene-2-carbonylamino)butanoylamino]butanoic acid
CID 104964883
2-hydroxy-3-[[2-(thiophene-2-carbonylamino)acetyl]amino]propanoic acid
CID 66165843
N-[2-[(1-hydroxy-4-methylpentan-3-yl)amino]-2-oxoethyl]thiophene-2-carboxamide
CID 103759054
N-[2-oxo-2-[[2-oxo-2-[[2-oxo-2-(propylamino)ethyl]amino]ethyl]amino]ethyl]thiophene-2-carboxamide
CID 9163386
N-[2-[[2-methyl-1-(4-propan-2-ylphenyl)propyl]amino]-2-oxoethyl]thiophene-2-carboxamide
CID 112795550
(2S)-2-hydroxy-4-[[2-(thiophene-2-carbonylamino)acetyl]amino]butanoic acid
CID 107834928
N-[2-[[(1R)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl]thiophene-2-carboxamide
CID 9437374

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[[2-(thiophene-2-carbonylamino)acetyl]amino]pentanoic acid?
The IUPAC name of 3-methyl-2-[[2-(thiophene-2-carbonylamino)acetyl]amino]pentanoic acid (CID 43092634) is 3-methyl-2-[[2-(thiophene-2-carbonylamino)acetyl]amino]pentanoic acid.
What is the SMILES notation for 3-methyl-2-[[2-(thiophene-2-carbonylamino)acetyl]amino]pentanoic acid?
The canonical SMILES for 3-methyl-2-[[2-(thiophene-2-carbonylamino)acetyl]amino]pentanoic acid is CCC(C)C(NC(=O)CNC(=O)c1cccs1)C(=O)O.
What is the InChIKey of 3-methyl-2-[[2-(thiophene-2-carbonylamino)acetyl]amino]pentanoic acid?
The InChIKey is FEUPRJLMAQSQGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4S/c1-3-8(2)11(13(18)19)15-10(16)7-14-12(17)9-5-4-6-20-9/h4-6,8,11H,3,7H2,1-2H3,(H,14,17)(H,15,16)(H,18,19).
What are the key properties of 3-methyl-2-[[2-(thiophene-2-carbonylamino)acetyl]amino]pentanoic acid?
3-methyl-2-[[2-(thiophene-2-carbonylamino)acetyl]amino]pentanoic acid has a molecular weight of 298.36 g/mol, XLogP of 1.09, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[[2-(thiophene-2-carbonylamino)acetyl]amino]pentanoic acid is sourced from PubChem (CID 43092634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).