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

C15H19NO4 — CID 10588564

IUPAC(2S,4R)-2-amino-4-[(E)-2-methyl-3-phenylprop-2-enyl]pentanedioic acid
SMILESC/C(=C\c1ccccc1)C[C@H](C[C@H](N)C(=O)O)C(=O)O
InChIInChI=1S/C15H19NO4/c1-10(7-11-5-3-2-4-6-11)8-12(14(17)18)9-13(16)15(19)20/h2-7,12-13H,8-9,16H2,1H3,(H,17,18)(H,19,20)/b10-7+/t12-,13+/m1/s1
InChIKeyKXNAWNLNEPJGOW-HKCLJGFPSA-N
MW277.32 g/mol
LogP1.98
Rot. Bonds7

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

(2S,4R)-2-amino-4-[(E)-2-methyl-3-phenylprop-2-enyl]pentanedioic acid (PubChem CID 10588564) has the molecular formula C15H19NO4 and a molecular weight of 277.32 g/mol. Its IUPAC name is (2S,4R)-2-amino-4-[(E)-2-methyl-3-phenylprop-2-enyl]pentanedioic acid.

Molecular Properties

Compound Name(2S,4R)-2-amino-4-[(E)-2-methyl-3-phenylprop-2-enyl]pentanedioic acid
PubChem CID10588564
Molecular FormulaC15H19NO4
Molecular Weight277.32 g/mol
Exact Mass277.13
IUPAC Name(2S,4R)-2-amino-4-[(E)-2-methyl-3-phenylprop-2-enyl]pentanedioic acid
SMILESC/C(=C\c1ccccc1)C[C@H](C[C@H](N)C(=O)O)C(=O)O
InChIInChI=1S/C15H19NO4/c1-10(7-11-5-3-2-4-6-11)8-12(14(17)18)9-13(16)15(19)20/h2-7,12-13H,8-9,16H2,1H3,(H,17,18)(H,19,20)/b10-7+/t12-,13+/m1/s1
InChIKeyKXNAWNLNEPJGOW-HKCLJGFPSA-N
XLogP1.98
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-2-amino-4-[(E)-2-methyl-3-phenylprop-2-enyl]pentanedioic acid?
The IUPAC name of (2S,4R)-2-amino-4-[(E)-2-methyl-3-phenylprop-2-enyl]pentanedioic acid (CID 10588564) is (2S,4R)-2-amino-4-[(E)-2-methyl-3-phenylprop-2-enyl]pentanedioic acid.
What is the SMILES notation for (2S,4R)-2-amino-4-[(E)-2-methyl-3-phenylprop-2-enyl]pentanedioic acid?
The canonical SMILES for (2S,4R)-2-amino-4-[(E)-2-methyl-3-phenylprop-2-enyl]pentanedioic acid is C/C(=C\c1ccccc1)C[C@H](C[C@H](N)C(=O)O)C(=O)O.
What is the InChIKey of (2S,4R)-2-amino-4-[(E)-2-methyl-3-phenylprop-2-enyl]pentanedioic acid?
The InChIKey is KXNAWNLNEPJGOW-HKCLJGFPSA-N. The full InChI is InChI=1S/C15H19NO4/c1-10(7-11-5-3-2-4-6-11)8-12(14(17)18)9-13(16)15(19)20/h2-7,12-13H,8-9,16H2,1H3,(H,17,18)(H,19,20)/b10-7+/t12-,13+/m1/s1.
What are the key properties of (2S,4R)-2-amino-4-[(E)-2-methyl-3-phenylprop-2-enyl]pentanedioic acid?
(2S,4R)-2-amino-4-[(E)-2-methyl-3-phenylprop-2-enyl]pentanedioic acid has a molecular weight of 277.32 g/mol, XLogP of 1.98, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-2-amino-4-[(E)-2-methyl-3-phenylprop-2-enyl]pentanedioic acid is sourced from PubChem (CID 10588564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).