3-[cyclopropyl-(5-methylsulfonylthiophene-3-carbonyl)amino]-2-methylpropanoic acid

C13H17NO5S2 — CID 120689446

IUPAC3-[cyclopropyl-(5-methylsulfonylthiophene-3-carbonyl)amino]-2-methylpropanoic acid
SMILESCC(CN(C(=O)c1csc(S(C)(=O)=O)c1)C1CC1)C(=O)O
InChIInChI=1S/C13H17NO5S2/c1-8(13(16)17)6-14(10-3-4-10)12(15)9-5-11(20-7-9)21(2,18)19/h5,7-8,10H,3-4,6H2,1-2H3,(H,16,17)
InChIKeyACDCLERHQKFIAH-UHFFFAOYSA-N
MW331.42 g/mol
LogP1.48
Rot. Bonds6

About 3-[cyclopropyl-(5-methylsulfonylthiophene-3-carbonyl)amino]-2-methylpropanoic acid

3-[cyclopropyl-(5-methylsulfonylthiophene-3-carbonyl)amino]-2-methylpropanoic acid (PubChem CID 120689446) has the molecular formula C13H17NO5S2 and a molecular weight of 331.42 g/mol. Its IUPAC name is 3-[cyclopropyl-(5-methylsulfonylthiophene-3-carbonyl)amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[cyclopropyl-(5-methylsulfonylthiophene-3-carbonyl)amino]-2-methylpropanoic acid
PubChem CID120689446
Molecular FormulaC13H17NO5S2
Molecular Weight331.42 g/mol
Exact Mass331.05
IUPAC Name3-[cyclopropyl-(5-methylsulfonylthiophene-3-carbonyl)amino]-2-methylpropanoic acid
SMILESCC(CN(C(=O)c1csc(S(C)(=O)=O)c1)C1CC1)C(=O)O
InChIInChI=1S/C13H17NO5S2/c1-8(13(16)17)6-14(10-3-4-10)12(15)9-5-11(20-7-9)21(2,18)19/h5,7-8,10H,3-4,6H2,1-2H3,(H,16,17)
InChIKeyACDCLERHQKFIAH-UHFFFAOYSA-N
XLogP1.48
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-methyl-3-[(5-methylsulfonylthiophene-3-carbonyl)amino]propanoic acid
CID 120687505
3-[cyclopropyl-(3,4-dimethylbenzoyl)amino]-2-methylpropanoic acid
CID 82325036
3-[cyclopropyl(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]-2-methylpropanoic acid
CID 86782777
(2R)-3-[cyclopropyl-(4-fluorobenzoyl)amino]-2-methylpropanoic acid
CID 95540195
(2S)-3-[cyclopropyl-[5-(2-methyl-1,3-thiazol-4-yl)furan-3-carbonyl]amino]-2-methylpropanoic acid
CID 99851791
(2R)-3-[cyclopropyl-(3-methylbenzoyl)amino]-2-methylpropanoic acid
CID 95539938
3-[cyclopropyl-[4-(diethylcarbamoyl)benzoyl]amino]-2-methylpropanoic acid
CID 120689451
3-[cyclopropyl-(3-methyl-1,2-thiazole-4-carbonyl)amino]-2-methylpropanoic acid
CID 120535256
4-[cyclopropyl(cyclopropylmethyl)carbamoyl]thiophene-2-sulfonyl chloride
CID 65396129
(2S)-3-[cyclopropyl-(3-fluoro-4-methylbenzoyl)amino]-2-methylpropanoic acid
CID 124691127
3-[cyclopropyl-(4-fluoro-3-methylbenzoyl)amino]-2-methylpropanoic acid
CID 91660011
3-[cyclopropyl-(2-methylsulfanylbenzoyl)amino]-2-methylpropanoic acid
CID 120977103

Frequently Asked Questions

What is the IUPAC name of 3-[cyclopropyl-(5-methylsulfonylthiophene-3-carbonyl)amino]-2-methylpropanoic acid?
The IUPAC name of 3-[cyclopropyl-(5-methylsulfonylthiophene-3-carbonyl)amino]-2-methylpropanoic acid (CID 120689446) is 3-[cyclopropyl-(5-methylsulfonylthiophene-3-carbonyl)amino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[cyclopropyl-(5-methylsulfonylthiophene-3-carbonyl)amino]-2-methylpropanoic acid?
The canonical SMILES for 3-[cyclopropyl-(5-methylsulfonylthiophene-3-carbonyl)amino]-2-methylpropanoic acid is CC(CN(C(=O)c1csc(S(C)(=O)=O)c1)C1CC1)C(=O)O.
What is the InChIKey of 3-[cyclopropyl-(5-methylsulfonylthiophene-3-carbonyl)amino]-2-methylpropanoic acid?
The InChIKey is ACDCLERHQKFIAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO5S2/c1-8(13(16)17)6-14(10-3-4-10)12(15)9-5-11(20-7-9)21(2,18)19/h5,7-8,10H,3-4,6H2,1-2H3,(H,16,17).
What are the key properties of 3-[cyclopropyl-(5-methylsulfonylthiophene-3-carbonyl)amino]-2-methylpropanoic acid?
3-[cyclopropyl-(5-methylsulfonylthiophene-3-carbonyl)amino]-2-methylpropanoic acid has a molecular weight of 331.42 g/mol, XLogP of 1.48, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyclopropyl-(5-methylsulfonylthiophene-3-carbonyl)amino]-2-methylpropanoic acid is sourced from PubChem (CID 120689446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).