(2R)-2-[4-(2,5-dichlorothiophen-3-yl)butanoylamino]-3-methylbutanoic acid

C13H17Cl2NO3S — CID 119368098

IUPAC(2R)-2-[4-(2,5-dichlorothiophen-3-yl)butanoylamino]-3-methylbutanoic acid
SMILESCC(C)[C@@H](NC(=O)CCCc1cc(Cl)sc1Cl)C(=O)O
InChIInChI=1S/C13H17Cl2NO3S/c1-7(2)11(13(18)19)16-10(17)5-3-4-8-6-9(14)20-12(8)15/h6-7,11H,3-5H2,1-2H3,(H,16,17)(H,18,19)/t11-/m1/s1
InChIKeyLWKHJIDSNXKQSX-LLVKDONJSA-N
MW338.26 g/mol
LogP3.60
Rot. Bonds7

About (2R)-2-[4-(2,5-dichlorothiophen-3-yl)butanoylamino]-3-methylbutanoic acid

(2R)-2-[4-(2,5-dichlorothiophen-3-yl)butanoylamino]-3-methylbutanoic acid (PubChem CID 119368098) has the molecular formula C13H17Cl2NO3S and a molecular weight of 338.26 g/mol. Its IUPAC name is (2R)-2-[4-(2,5-dichlorothiophen-3-yl)butanoylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[4-(2,5-dichlorothiophen-3-yl)butanoylamino]-3-methylbutanoic acid
PubChem CID119368098
Molecular FormulaC13H17Cl2NO3S
Molecular Weight338.26 g/mol
Exact Mass337.03
IUPAC Name(2R)-2-[4-(2,5-dichlorothiophen-3-yl)butanoylamino]-3-methylbutanoic acid
SMILESCC(C)[C@@H](NC(=O)CCCc1cc(Cl)sc1Cl)C(=O)O
InChIInChI=1S/C13H17Cl2NO3S/c1-7(2)11(13(18)19)16-10(17)5-3-4-8-6-9(14)20-12(8)15/h6-7,11H,3-5H2,1-2H3,(H,16,17)(H,18,19)/t11-/m1/s1
InChIKeyLWKHJIDSNXKQSX-LLVKDONJSA-N
XLogP3.60
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.26
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[4-(2,5-dimethylthiophen-3-yl)butanoylamino]-3-methylbutanoic acid
CID 119359559
2-[(2,5-dichlorothiophene-3-carbonyl)amino]-3-methylbutanoic acid
CID 103628563
(2R)-2-[3-(2-chlorophenyl)propanoylamino]-3-methylbutanoic acid
CID 79011146
5-(2,5-dichlorothiophen-3-yl)-3-methylpentanoic acid
CID 62932967
(2S)-2-[4-(4-methoxyphenyl)butanoylamino]-3-methylbutanoic acid
CID 94966651
(2S)-2-[[2-(chloroamino)acetyl]amino]-3-methylbutanoic acid
CID 102019018
sodium;hydride;(2S)-3-methyl-2-(tetradecanoylamino)butanoic acid
CID 174755034
2-[[2-(2-chloro-4-methylphenyl)acetyl]amino]-3-methylbutanoic acid
CID 23206113
2-(hexadecanoylamino)-3-methylbutanoic acid
CID 3687398
(2S)-3-methyl-2-(tetracosanoylamino)butanoic acid
CID 171117118
(2S)-2-[[(2S)-2-[[8-[[(2S)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-8-oxooctanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid
CID 100915022
(2R)-3-methyl-2-(nonanoylamino)butanoic acid
CID 79010632

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-(2,5-dichlorothiophen-3-yl)butanoylamino]-3-methylbutanoic acid?
The IUPAC name of (2R)-2-[4-(2,5-dichlorothiophen-3-yl)butanoylamino]-3-methylbutanoic acid (CID 119368098) is (2R)-2-[4-(2,5-dichlorothiophen-3-yl)butanoylamino]-3-methylbutanoic acid.
What is the SMILES notation for (2R)-2-[4-(2,5-dichlorothiophen-3-yl)butanoylamino]-3-methylbutanoic acid?
The canonical SMILES for (2R)-2-[4-(2,5-dichlorothiophen-3-yl)butanoylamino]-3-methylbutanoic acid is CC(C)[C@@H](NC(=O)CCCc1cc(Cl)sc1Cl)C(=O)O.
What is the InChIKey of (2R)-2-[4-(2,5-dichlorothiophen-3-yl)butanoylamino]-3-methylbutanoic acid?
The InChIKey is LWKHJIDSNXKQSX-LLVKDONJSA-N. The full InChI is InChI=1S/C13H17Cl2NO3S/c1-7(2)11(13(18)19)16-10(17)5-3-4-8-6-9(14)20-12(8)15/h6-7,11H,3-5H2,1-2H3,(H,16,17)(H,18,19)/t11-/m1/s1.
What are the key properties of (2R)-2-[4-(2,5-dichlorothiophen-3-yl)butanoylamino]-3-methylbutanoic acid?
(2R)-2-[4-(2,5-dichlorothiophen-3-yl)butanoylamino]-3-methylbutanoic acid has a molecular weight of 338.26 g/mol, XLogP of 3.60, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-(2,5-dichlorothiophen-3-yl)butanoylamino]-3-methylbutanoic acid is sourced from PubChem (CID 119368098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).