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

C15H17NO6 — CID 10494920

IUPAC(2S,4R)-2-amino-4-[(E)-3-(4-carboxyphenyl)prop-2-enyl]pentanedioic acid
SMILESN[C@@H](C[C@@H](C/C=C/c1ccc(C(=O)O)cc1)C(=O)O)C(=O)O
InChIInChI=1S/C15H17NO6/c16-12(15(21)22)8-11(14(19)20)3-1-2-9-4-6-10(7-5-9)13(17)18/h1-2,4-7,11-12H,3,8,16H2,(H,17,18)(H,19,20)(H,21,22)/b2-1+/t11-,12+/m1/s1
InChIKeyXMCWRYHYVKPHFB-HHDBNCKJSA-N
MW307.30 g/mol
LogP1.29
Rot. Bonds8

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

(2S,4R)-2-amino-4-[(E)-3-(4-carboxyphenyl)prop-2-enyl]pentanedioic acid (PubChem CID 10494920) has the molecular formula C15H17NO6 and a molecular weight of 307.30 g/mol. Its IUPAC name is (2S,4R)-2-amino-4-[(E)-3-(4-carboxyphenyl)prop-2-enyl]pentanedioic acid.

Molecular Properties

Compound Name(2S,4R)-2-amino-4-[(E)-3-(4-carboxyphenyl)prop-2-enyl]pentanedioic acid
PubChem CID10494920
Molecular FormulaC15H17NO6
Molecular Weight307.30 g/mol
Exact Mass307.11
IUPAC Name(2S,4R)-2-amino-4-[(E)-3-(4-carboxyphenyl)prop-2-enyl]pentanedioic acid
SMILESN[C@@H](C[C@@H](C/C=C/c1ccc(C(=O)O)cc1)C(=O)O)C(=O)O
InChIInChI=1S/C15H17NO6/c16-12(15(21)22)8-11(14(19)20)3-1-2-9-4-6-10(7-5-9)13(17)18/h1-2,4-7,11-12H,3,8,16H2,(H,17,18)(H,19,20)(H,21,22)/b2-1+/t11-,12+/m1/s1
InChIKeyXMCWRYHYVKPHFB-HHDBNCKJSA-N
XLogP1.29
TPSA137.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.30
LogP ≤ 51.29
H-Bond Donors ≤ 54
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-carboxyphenyl)prop-2-enyl]pentanedioic acid?
The IUPAC name of (2S,4R)-2-amino-4-[(E)-3-(4-carboxyphenyl)prop-2-enyl]pentanedioic acid (CID 10494920) is (2S,4R)-2-amino-4-[(E)-3-(4-carboxyphenyl)prop-2-enyl]pentanedioic acid.
What is the SMILES notation for (2S,4R)-2-amino-4-[(E)-3-(4-carboxyphenyl)prop-2-enyl]pentanedioic acid?
The canonical SMILES for (2S,4R)-2-amino-4-[(E)-3-(4-carboxyphenyl)prop-2-enyl]pentanedioic acid is N[C@@H](C[C@@H](C/C=C/c1ccc(C(=O)O)cc1)C(=O)O)C(=O)O.
What is the InChIKey of (2S,4R)-2-amino-4-[(E)-3-(4-carboxyphenyl)prop-2-enyl]pentanedioic acid?
The InChIKey is XMCWRYHYVKPHFB-HHDBNCKJSA-N. The full InChI is InChI=1S/C15H17NO6/c16-12(15(21)22)8-11(14(19)20)3-1-2-9-4-6-10(7-5-9)13(17)18/h1-2,4-7,11-12H,3,8,16H2,(H,17,18)(H,19,20)(H,21,22)/b2-1+/t11-,12+/m1/s1.
What are the key properties of (2S,4R)-2-amino-4-[(E)-3-(4-carboxyphenyl)prop-2-enyl]pentanedioic acid?
(2S,4R)-2-amino-4-[(E)-3-(4-carboxyphenyl)prop-2-enyl]pentanedioic acid has a molecular weight of 307.30 g/mol, XLogP of 1.29, 8 rotatable bonds, 4 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-carboxyphenyl)prop-2-enyl]pentanedioic acid is sourced from PubChem (CID 10494920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).