3-[(4-cyclopropyl-3-ethoxycarbonylthiophen-2-yl)amino]-2-methyl-3-oxopropanoic acid

C14H17NO5S — CID 114897050

IUPAC3-[(4-cyclopropyl-3-ethoxycarbonylthiophen-2-yl)amino]-2-methyl-3-oxopropanoic acid
SMILESCCOC(=O)c1c(C2CC2)csc1NC(=O)C(C)C(=O)O
InChIInChI=1S/C14H17NO5S/c1-3-20-14(19)10-9(8-4-5-8)6-21-12(10)15-11(16)7(2)13(17)18/h6-8H,3-5H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyNHRWGOLGQAJICT-UHFFFAOYSA-N
MW311.36 g/mol
LogP2.46
Rot. Bonds6

About 3-[(4-cyclopropyl-3-ethoxycarbonylthiophen-2-yl)amino]-2-methyl-3-oxopropanoic acid

3-[(4-cyclopropyl-3-ethoxycarbonylthiophen-2-yl)amino]-2-methyl-3-oxopropanoic acid (PubChem CID 114897050) has the molecular formula C14H17NO5S and a molecular weight of 311.36 g/mol. Its IUPAC name is 3-[(4-cyclopropyl-3-ethoxycarbonylthiophen-2-yl)amino]-2-methyl-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[(4-cyclopropyl-3-ethoxycarbonylthiophen-2-yl)amino]-2-methyl-3-oxopropanoic acid
PubChem CID114897050
Molecular FormulaC14H17NO5S
Molecular Weight311.36 g/mol
Exact Mass311.08
IUPAC Name3-[(4-cyclopropyl-3-ethoxycarbonylthiophen-2-yl)amino]-2-methyl-3-oxopropanoic acid
SMILESCCOC(=O)c1c(C2CC2)csc1NC(=O)C(C)C(=O)O
InChIInChI=1S/C14H17NO5S/c1-3-20-14(19)10-9(8-4-5-8)6-21-12(10)15-11(16)7(2)13(17)18/h6-8H,3-5H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyNHRWGOLGQAJICT-UHFFFAOYSA-N
XLogP2.46
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(2-bromopropanoylamino)-4-cyclopropylthiophene-3-carboxylate
CID 114014241
ethyl 2-[[(2R)-2-amino-3-methylbutanoyl]amino]-4-cyclopropylthiophene-3-carboxylate
CID 79011924
ethyl 2-[(2-chloroacetyl)amino]-4-cyclopropylthiophene-3-carboxylate
CID 2432665
ethyl 4-cyclopropyl-2-[(4-methylbenzoyl)amino]thiophene-3-carboxylate
CID 51535452
ethyl 2-[(3-bromothiophene-2-carbonyl)amino]-4-cyclopropylthiophene-3-carboxylate
CID 55755588
ethyl 2-[(2-amino-2-methylbutanoyl)amino]-4-cyclopropylthiophene-3-carboxylate
CID 79792134
ethyl 4-cyclopropyl-2-[(2,6-difluorobenzoyl)amino]thiophene-3-carboxylate
CID 78780003
ethyl 4-cyclopropyl-2-(ethylsulfonylamino)thiophene-3-carboxylate
CID 64593291
ethyl 2-(5-bromopentanoylamino)-4-cyclopropylthiophene-3-carboxylate
CID 103601671
ethyl 4-cyclopropyl-2-[(2-pyrrolidin-1-ylacetyl)amino]thiophene-3-carboxylate
CID 8901519
ethyl 4-cyclopropyl-2-[(2-ethoxybenzoyl)amino]thiophene-3-carboxylate
CID 52897079
ethyl 4-cyclopropyl-2-[[2-(prop-2-enylamino)acetyl]amino]thiophene-3-carboxylate
CID 78908249

Frequently Asked Questions

What is the IUPAC name of 3-[(4-cyclopropyl-3-ethoxycarbonylthiophen-2-yl)amino]-2-methyl-3-oxopropanoic acid?
The IUPAC name of 3-[(4-cyclopropyl-3-ethoxycarbonylthiophen-2-yl)amino]-2-methyl-3-oxopropanoic acid (CID 114897050) is 3-[(4-cyclopropyl-3-ethoxycarbonylthiophen-2-yl)amino]-2-methyl-3-oxopropanoic acid.
What is the SMILES notation for 3-[(4-cyclopropyl-3-ethoxycarbonylthiophen-2-yl)amino]-2-methyl-3-oxopropanoic acid?
The canonical SMILES for 3-[(4-cyclopropyl-3-ethoxycarbonylthiophen-2-yl)amino]-2-methyl-3-oxopropanoic acid is CCOC(=O)c1c(C2CC2)csc1NC(=O)C(C)C(=O)O.
What is the InChIKey of 3-[(4-cyclopropyl-3-ethoxycarbonylthiophen-2-yl)amino]-2-methyl-3-oxopropanoic acid?
The InChIKey is NHRWGOLGQAJICT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO5S/c1-3-20-14(19)10-9(8-4-5-8)6-21-12(10)15-11(16)7(2)13(17)18/h6-8H,3-5H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 3-[(4-cyclopropyl-3-ethoxycarbonylthiophen-2-yl)amino]-2-methyl-3-oxopropanoic acid?
3-[(4-cyclopropyl-3-ethoxycarbonylthiophen-2-yl)amino]-2-methyl-3-oxopropanoic acid has a molecular weight of 311.36 g/mol, XLogP of 2.46, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-cyclopropyl-3-ethoxycarbonylthiophen-2-yl)amino]-2-methyl-3-oxopropanoic acid is sourced from PubChem (CID 114897050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).