(2S,4R)-2-amino-4-[(E)-3-(4-methylsulfanylphenyl)prop-2-enyl]pentanedioic acid

C15H19NO4S — CID 10638626

IUPAC(2S,4R)-2-amino-4-[(E)-3-(4-methylsulfanylphenyl)prop-2-enyl]pentanedioic acid
SMILESCSc1ccc(/C=C/C[C@H](C[C@H](N)C(=O)O)C(=O)O)cc1
InChIInChI=1S/C15H19NO4S/c1-21-12-7-5-10(6-8-12)3-2-4-11(14(17)18)9-13(16)15(19)20/h2-3,5-8,11,13H,4,9,16H2,1H3,(H,17,18)(H,19,20)/b3-2+/t11-,13+/m1/s1
InChIKeyJYHMKKKYMSMCIK-KTTDLOKESA-N
MW309.39 g/mol
LogP2.31
Rot. Bonds8

About (2S,4R)-2-amino-4-[(E)-3-(4-methylsulfanylphenyl)prop-2-enyl]pentanedioic acid

(2S,4R)-2-amino-4-[(E)-3-(4-methylsulfanylphenyl)prop-2-enyl]pentanedioic acid (PubChem CID 10638626) has the molecular formula C15H19NO4S and a molecular weight of 309.39 g/mol. Its IUPAC name is (2S,4R)-2-amino-4-[(E)-3-(4-methylsulfanylphenyl)prop-2-enyl]pentanedioic acid.

Molecular Properties

Compound Name(2S,4R)-2-amino-4-[(E)-3-(4-methylsulfanylphenyl)prop-2-enyl]pentanedioic acid
PubChem CID10638626
Molecular FormulaC15H19NO4S
Molecular Weight309.39 g/mol
Exact Mass309.10
IUPAC Name(2S,4R)-2-amino-4-[(E)-3-(4-methylsulfanylphenyl)prop-2-enyl]pentanedioic acid
SMILESCSc1ccc(/C=C/C[C@H](C[C@H](N)C(=O)O)C(=O)O)cc1
InChIInChI=1S/C15H19NO4S/c1-21-12-7-5-10(6-8-12)3-2-4-11(14(17)18)9-13(16)15(19)20/h2-3,5-8,11,13H,4,9,16H2,1H3,(H,17,18)(H,19,20)/b3-2+/t11-,13+/m1/s1
InChIKeyJYHMKKKYMSMCIK-KTTDLOKESA-N
XLogP2.31
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 52.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-2-amino-4-[(E)-3-(4-methylsulfanylphenyl)prop-2-enyl]pentanedioic acid?
The IUPAC name of (2S,4R)-2-amino-4-[(E)-3-(4-methylsulfanylphenyl)prop-2-enyl]pentanedioic acid (CID 10638626) is (2S,4R)-2-amino-4-[(E)-3-(4-methylsulfanylphenyl)prop-2-enyl]pentanedioic acid.
What is the SMILES notation for (2S,4R)-2-amino-4-[(E)-3-(4-methylsulfanylphenyl)prop-2-enyl]pentanedioic acid?
The canonical SMILES for (2S,4R)-2-amino-4-[(E)-3-(4-methylsulfanylphenyl)prop-2-enyl]pentanedioic acid is CSc1ccc(/C=C/C[C@H](C[C@H](N)C(=O)O)C(=O)O)cc1.
What is the InChIKey of (2S,4R)-2-amino-4-[(E)-3-(4-methylsulfanylphenyl)prop-2-enyl]pentanedioic acid?
The InChIKey is JYHMKKKYMSMCIK-KTTDLOKESA-N. The full InChI is InChI=1S/C15H19NO4S/c1-21-12-7-5-10(6-8-12)3-2-4-11(14(17)18)9-13(16)15(19)20/h2-3,5-8,11,13H,4,9,16H2,1H3,(H,17,18)(H,19,20)/b3-2+/t11-,13+/m1/s1.
What are the key properties of (2S,4R)-2-amino-4-[(E)-3-(4-methylsulfanylphenyl)prop-2-enyl]pentanedioic acid?
(2S,4R)-2-amino-4-[(E)-3-(4-methylsulfanylphenyl)prop-2-enyl]pentanedioic acid has a molecular weight of 309.39 g/mol, XLogP of 2.31, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-2-amino-4-[(E)-3-(4-methylsulfanylphenyl)prop-2-enyl]pentanedioic acid is sourced from PubChem (CID 10638626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).