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

C15H19NO5 — CID 10780042

IUPAC(2S,4R)-2-amino-4-[(E)-3-(3-methoxyphenyl)prop-2-enyl]pentanedioic acid
SMILESCOc1cccc(/C=C/C[C@H](C[C@H](N)C(=O)O)C(=O)O)c1
InChIInChI=1S/C15H19NO5/c1-21-12-7-3-5-10(8-12)4-2-6-11(14(17)18)9-13(16)15(19)20/h2-5,7-8,11,13H,6,9,16H2,1H3,(H,17,18)(H,19,20)/b4-2+/t11-,13+/m1/s1
InChIKeyVLNSKCZZXBILMA-JRHXIVCJSA-N
MW293.32 g/mol
LogP1.60
Rot. Bonds8

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

(2S,4R)-2-amino-4-[(E)-3-(3-methoxyphenyl)prop-2-enyl]pentanedioic acid (PubChem CID 10780042) has the molecular formula C15H19NO5 and a molecular weight of 293.32 g/mol. Its IUPAC name is (2S,4R)-2-amino-4-[(E)-3-(3-methoxyphenyl)prop-2-enyl]pentanedioic acid.

Molecular Properties

Compound Name(2S,4R)-2-amino-4-[(E)-3-(3-methoxyphenyl)prop-2-enyl]pentanedioic acid
PubChem CID10780042
Molecular FormulaC15H19NO5
Molecular Weight293.32 g/mol
Exact Mass293.13
IUPAC Name(2S,4R)-2-amino-4-[(E)-3-(3-methoxyphenyl)prop-2-enyl]pentanedioic acid
SMILESCOc1cccc(/C=C/C[C@H](C[C@H](N)C(=O)O)C(=O)O)c1
InChIInChI=1S/C15H19NO5/c1-21-12-7-3-5-10(8-12)4-2-6-11(14(17)18)9-13(16)15(19)20/h2-5,7-8,11,13H,6,9,16H2,1H3,(H,17,18)(H,19,20)/b4-2+/t11-,13+/m1/s1
InChIKeyVLNSKCZZXBILMA-JRHXIVCJSA-N
XLogP1.60
TPSA109.85 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 51.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,4R)-2-amino-4-[(E)-3-(3-chlorophenyl)prop-2-enyl]pentanedioic acid
CID 10732793
(E)-2-amino-4-(3-methoxyphenyl)but-3-enoic acid
CID 105460058
(E)-6-(3-methoxyphenyl)hex-5-en-3-one
CID 71490780
(E)-2-amino-5-(2,4-dimethoxyphenyl)pent-4-enoic acid
CID 112518794
1-[(E)-but-1-enyl]-3-methoxybenzene
CID 5382989
S-[4-(3-methoxyphenyl)but-3-enyl] ethanethioate
CID 170479718
3-[(E)-2-(3-methoxyphenyl)ethenyl]phenol
CID 11401879
[(E)-3-(3-methoxyphenyl)prop-2-enyl] formate
CID 173173536
(Z)-4-(3-methoxyphenyl)-2-oxobut-3-enoic acid
CID 93043949
ethyl (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 5373781
2-amino-3-[4-(3-methoxyphenyl)phenyl]propanoic acid
CID 12968475
2-[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]amino]-4-methylpentanoic acid
CID 43091753

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-2-amino-4-[(E)-3-(3-methoxyphenyl)prop-2-enyl]pentanedioic acid?
The IUPAC name of (2S,4R)-2-amino-4-[(E)-3-(3-methoxyphenyl)prop-2-enyl]pentanedioic acid (CID 10780042) is (2S,4R)-2-amino-4-[(E)-3-(3-methoxyphenyl)prop-2-enyl]pentanedioic acid.
What is the SMILES notation for (2S,4R)-2-amino-4-[(E)-3-(3-methoxyphenyl)prop-2-enyl]pentanedioic acid?
The canonical SMILES for (2S,4R)-2-amino-4-[(E)-3-(3-methoxyphenyl)prop-2-enyl]pentanedioic acid is COc1cccc(/C=C/C[C@H](C[C@H](N)C(=O)O)C(=O)O)c1.
What is the InChIKey of (2S,4R)-2-amino-4-[(E)-3-(3-methoxyphenyl)prop-2-enyl]pentanedioic acid?
The InChIKey is VLNSKCZZXBILMA-JRHXIVCJSA-N. The full InChI is InChI=1S/C15H19NO5/c1-21-12-7-3-5-10(8-12)4-2-6-11(14(17)18)9-13(16)15(19)20/h2-5,7-8,11,13H,6,9,16H2,1H3,(H,17,18)(H,19,20)/b4-2+/t11-,13+/m1/s1.
What are the key properties of (2S,4R)-2-amino-4-[(E)-3-(3-methoxyphenyl)prop-2-enyl]pentanedioic acid?
(2S,4R)-2-amino-4-[(E)-3-(3-methoxyphenyl)prop-2-enyl]pentanedioic acid has a molecular weight of 293.32 g/mol, XLogP of 1.60, 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-(3-methoxyphenyl)prop-2-enyl]pentanedioic acid is sourced from PubChem (CID 10780042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).