2-[[(E)-3-(2,6-dichlorophenyl)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid

C14H15Cl2NO3S — CID 43238687

IUPAC2-[[(E)-3-(2,6-dichlorophenyl)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)/C=C/c1c(Cl)cccc1Cl)C(=O)O
InChIInChI=1S/C14H15Cl2NO3S/c1-21-8-7-12(14(19)20)17-13(18)6-5-9-10(15)3-2-4-11(9)16/h2-6,12H,7-8H2,1H3,(H,17,18)(H,19,20)/b6-5+
InChIKeyYZIRIAJMCAZISN-AATRIKPKSA-N
MW348.25 g/mol
LogP3.33
Rot. Bonds7

About 2-[[(E)-3-(2,6-dichlorophenyl)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid

2-[[(E)-3-(2,6-dichlorophenyl)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 43238687) has the molecular formula C14H15Cl2NO3S and a molecular weight of 348.25 g/mol. Its IUPAC name is 2-[[(E)-3-(2,6-dichlorophenyl)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[[(E)-3-(2,6-dichlorophenyl)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID43238687
Molecular FormulaC14H15Cl2NO3S
Molecular Weight348.25 g/mol
Exact Mass347.01
IUPAC Name2-[[(E)-3-(2,6-dichlorophenyl)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)/C=C/c1c(Cl)cccc1Cl)C(=O)O
InChIInChI=1S/C14H15Cl2NO3S/c1-21-8-7-12(14(19)20)17-13(18)6-5-9-10(15)3-2-4-11(9)16/h2-6,12H,7-8H2,1H3,(H,17,18)(H,19,20)/b6-5+
InChIKeyYZIRIAJMCAZISN-AATRIKPKSA-N
XLogP3.33
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.25
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[3-(2,6-dichlorophenyl)prop-2-enoylamino]butanoic acid
CID 79023911
(2S)-2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid
CID 92923334
2-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid
CID 43238672
(2R)-2-[[2-(3-methylphenyl)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 104906532
2-[[2-(3-methylphenyl)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 62389198
(2R)-2-[(3-chloro-2-methylphenyl)sulfonylamino]-4-methylsulfanylbutanoic acid
CID 104906681
(2S)-2-[[2-(2-chlorophenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 9157513
2-[[3-(2,6-dichlorophenyl)prop-2-enoylamino]methyl]-3-methylbutanoic acid
CID 77061324
(2S)-2-[[(2-chloro-6-fluorophenyl)methyl-cyclopropylcarbamoyl]amino]-4-methylsulfanylbutanoic acid
CID 126445534
(2S)-2-[(2-chloro-5-hydroxybenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 106500234
(2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]pentanoic acid
CID 107563876
(E)-3-(2,6-dichlorophenyl)-N-(2-hydroxypropyl)prop-2-enamide
CID 43418447

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-3-(2,6-dichlorophenyl)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[[(E)-3-(2,6-dichlorophenyl)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid (CID 43238687) is 2-[[(E)-3-(2,6-dichlorophenyl)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[[(E)-3-(2,6-dichlorophenyl)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[[(E)-3-(2,6-dichlorophenyl)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid is CSCCC(NC(=O)/C=C/c1c(Cl)cccc1Cl)C(=O)O.
What is the InChIKey of 2-[[(E)-3-(2,6-dichlorophenyl)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is YZIRIAJMCAZISN-AATRIKPKSA-N. The full InChI is InChI=1S/C14H15Cl2NO3S/c1-21-8-7-12(14(19)20)17-13(18)6-5-9-10(15)3-2-4-11(9)16/h2-6,12H,7-8H2,1H3,(H,17,18)(H,19,20)/b6-5+.
What are the key properties of 2-[[(E)-3-(2,6-dichlorophenyl)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid?
2-[[(E)-3-(2,6-dichlorophenyl)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 348.25 g/mol, XLogP of 3.33, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-3-(2,6-dichlorophenyl)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 43238687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).