3-[ethyl-[3-(thiophene-2-carbonylamino)propanoyl]amino]-2-methylpropanoic acid

C14H20N2O4S — CID 62825794

IUPAC3-[ethyl-[3-(thiophene-2-carbonylamino)propanoyl]amino]-2-methylpropanoic acid
SMILESCCN(CC(C)C(=O)O)C(=O)CCNC(=O)c1cccs1
InChIInChI=1S/C14H20N2O4S/c1-3-16(9-10(2)14(19)20)12(17)6-7-15-13(18)11-5-4-8-21-11/h4-5,8,10H,3,6-7,9H2,1-2H3,(H,15,18)(H,19,20)
InChIKeyPMGWRVHXXYZFAU-UHFFFAOYSA-N
MW312.39 g/mol
LogP1.44
Rot. Bonds8

About 3-[ethyl-[3-(thiophene-2-carbonylamino)propanoyl]amino]-2-methylpropanoic acid

3-[ethyl-[3-(thiophene-2-carbonylamino)propanoyl]amino]-2-methylpropanoic acid (PubChem CID 62825794) has the molecular formula C14H20N2O4S and a molecular weight of 312.39 g/mol. Its IUPAC name is 3-[ethyl-[3-(thiophene-2-carbonylamino)propanoyl]amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[ethyl-[3-(thiophene-2-carbonylamino)propanoyl]amino]-2-methylpropanoic acid
PubChem CID62825794
Molecular FormulaC14H20N2O4S
Molecular Weight312.39 g/mol
Exact Mass312.11
IUPAC Name3-[ethyl-[3-(thiophene-2-carbonylamino)propanoyl]amino]-2-methylpropanoic acid
SMILESCCN(CC(C)C(=O)O)C(=O)CCNC(=O)c1cccs1
InChIInChI=1S/C14H20N2O4S/c1-3-16(9-10(2)14(19)20)12(17)6-7-15-13(18)11-5-4-8-21-11/h4-5,8,10H,3,6-7,9H2,1-2H3,(H,15,18)(H,19,20)
InChIKeyPMGWRVHXXYZFAU-UHFFFAOYSA-N
XLogP1.44
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-[[2-(diethylamino)-2-oxoethyl]-methylamino]-3-oxopropyl]thiophene-2-carboxamide
CID 31370204
methyl 2-[ethyl-[3-(thiophene-2-carbonylamino)propanoyl]amino]acetate
CID 61383225
3-[ethyl-[2-(thiophene-2-carbonyl)benzoyl]amino]-2-methylpropanoic acid
CID 119033249
N-[3-[methyl(1-phenylethyl)amino]-3-oxopropyl]thiophene-2-carboxamide
CID 51188243
2-methyl-5-[3-(thiophene-2-carbonylamino)propanoylamino]pentanoic acid
CID 104682695
N-[3-(N-benzylanilino)-3-oxopropyl]thiophene-2-carboxamide
CID 51183578
2-[3-(thiophene-2-carbonylamino)propanoylamino]hexanoic acid
CID 43469860
N-[3-[1-(4-cyanophenyl)ethyl-ethylamino]-3-oxopropyl]thiophene-2-carboxamide
CID 75807703
2-methyl-3-[pentyl(thiophene-2-carbonyl)amino]propanoic acid
CID 82324480
3-[ethyl-(2-thiophen-2-ylsulfanylacetyl)amino]-2-methylpropanoic acid
CID 62827236
N-[3-[2-hydroxyethyl(2-methoxyethyl)amino]-3-oxopropyl]thiophene-2-carboxamide
CID 115902337
3-[(2-benzamidoacetyl)-ethylamino]-2-methylpropanoic acid
CID 62825581

Frequently Asked Questions

What is the IUPAC name of 3-[ethyl-[3-(thiophene-2-carbonylamino)propanoyl]amino]-2-methylpropanoic acid?
The IUPAC name of 3-[ethyl-[3-(thiophene-2-carbonylamino)propanoyl]amino]-2-methylpropanoic acid (CID 62825794) is 3-[ethyl-[3-(thiophene-2-carbonylamino)propanoyl]amino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[ethyl-[3-(thiophene-2-carbonylamino)propanoyl]amino]-2-methylpropanoic acid?
The canonical SMILES for 3-[ethyl-[3-(thiophene-2-carbonylamino)propanoyl]amino]-2-methylpropanoic acid is CCN(CC(C)C(=O)O)C(=O)CCNC(=O)c1cccs1.
What is the InChIKey of 3-[ethyl-[3-(thiophene-2-carbonylamino)propanoyl]amino]-2-methylpropanoic acid?
The InChIKey is PMGWRVHXXYZFAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4S/c1-3-16(9-10(2)14(19)20)12(17)6-7-15-13(18)11-5-4-8-21-11/h4-5,8,10H,3,6-7,9H2,1-2H3,(H,15,18)(H,19,20).
What are the key properties of 3-[ethyl-[3-(thiophene-2-carbonylamino)propanoyl]amino]-2-methylpropanoic acid?
3-[ethyl-[3-(thiophene-2-carbonylamino)propanoyl]amino]-2-methylpropanoic acid has a molecular weight of 312.39 g/mol, XLogP of 1.44, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl-[3-(thiophene-2-carbonylamino)propanoyl]amino]-2-methylpropanoic acid is sourced from PubChem (CID 62825794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).