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

C14H16ClNO4 — CID 10732793

IUPAC(2S,4R)-2-amino-4-[(E)-3-(3-chlorophenyl)prop-2-enyl]pentanedioic acid
SMILESN[C@@H](C[C@@H](C/C=C/c1cccc(Cl)c1)C(=O)O)C(=O)O
InChIInChI=1S/C14H16ClNO4/c15-11-6-2-4-9(7-11)3-1-5-10(13(17)18)8-12(16)14(19)20/h1-4,6-7,10,12H,5,8,16H2,(H,17,18)(H,19,20)/b3-1+/t10-,12+/m1/s1
InChIKeyIGCFWEAQYYVTCO-NHPSYUHZSA-N
MW297.74 g/mol
LogP2.25
Rot. Bonds7

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

(2S,4R)-2-amino-4-[(E)-3-(3-chlorophenyl)prop-2-enyl]pentanedioic acid (PubChem CID 10732793) has the molecular formula C14H16ClNO4 and a molecular weight of 297.74 g/mol. Its IUPAC name is (2S,4R)-2-amino-4-[(E)-3-(3-chlorophenyl)prop-2-enyl]pentanedioic acid.

Molecular Properties

Compound Name(2S,4R)-2-amino-4-[(E)-3-(3-chlorophenyl)prop-2-enyl]pentanedioic acid
PubChem CID10732793
Molecular FormulaC14H16ClNO4
Molecular Weight297.74 g/mol
Exact Mass297.08
IUPAC Name(2S,4R)-2-amino-4-[(E)-3-(3-chlorophenyl)prop-2-enyl]pentanedioic acid
SMILESN[C@@H](C[C@@H](C/C=C/c1cccc(Cl)c1)C(=O)O)C(=O)O
InChIInChI=1S/C14H16ClNO4/c15-11-6-2-4-9(7-11)3-1-5-10(13(17)18)8-12(16)14(19)20/h1-4,6-7,10,12H,5,8,16H2,(H,17,18)(H,19,20)/b3-1+/t10-,12+/m1/s1
InChIKeyIGCFWEAQYYVTCO-NHPSYUHZSA-N
XLogP2.25
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.74
LogP ≤ 52.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,4R)-2-amino-4-[(E)-3-(3-methoxyphenyl)prop-2-enyl]pentanedioic acid
CID 10780042
5-(3-chlorophenyl)pent-4-enoic acid
CID 72993428
[(E)-3-(3-chlorophenyl)prop-2-enyl] 2-methylpropanoate
CID 168834310
1-chloro-3-[(Z)-3-isocyanatoprop-1-enyl]benzene
CID 117268015
ethyl 4-(3-chlorophenyl)but-3-enoate
CID 170795542
(E)-3-(3-chlorophenyl)prop-2-ene-1-sulfonic acid
CID 132533790
(Z)-4-(3-chlorophenyl)but-3-en-1-amine
CID 58679830
3-ethyl-6-phenylhex-5-en-2-one
CID 76864530
2-amino-3-(3-chlorophenyl)sulfanylpropanoic acid
CID 62647718
(2R)-4-amino-2-[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]-4-oxobutanoic acid
CID 107821371
(2R)-2-[3-(3-chlorophenyl)prop-2-enoylamino]-4-methylpentanoic acid
CID 78975676
(2E)-2-[(E)-3-(3-chlorophenyl)prop-2-enoxy]iminopropanoic acid
CID 13041001

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-2-amino-4-[(E)-3-(3-chlorophenyl)prop-2-enyl]pentanedioic acid?
The IUPAC name of (2S,4R)-2-amino-4-[(E)-3-(3-chlorophenyl)prop-2-enyl]pentanedioic acid (CID 10732793) is (2S,4R)-2-amino-4-[(E)-3-(3-chlorophenyl)prop-2-enyl]pentanedioic acid.
What is the SMILES notation for (2S,4R)-2-amino-4-[(E)-3-(3-chlorophenyl)prop-2-enyl]pentanedioic acid?
The canonical SMILES for (2S,4R)-2-amino-4-[(E)-3-(3-chlorophenyl)prop-2-enyl]pentanedioic acid is N[C@@H](C[C@@H](C/C=C/c1cccc(Cl)c1)C(=O)O)C(=O)O.
What is the InChIKey of (2S,4R)-2-amino-4-[(E)-3-(3-chlorophenyl)prop-2-enyl]pentanedioic acid?
The InChIKey is IGCFWEAQYYVTCO-NHPSYUHZSA-N. The full InChI is InChI=1S/C14H16ClNO4/c15-11-6-2-4-9(7-11)3-1-5-10(13(17)18)8-12(16)14(19)20/h1-4,6-7,10,12H,5,8,16H2,(H,17,18)(H,19,20)/b3-1+/t10-,12+/m1/s1.
What are the key properties of (2S,4R)-2-amino-4-[(E)-3-(3-chlorophenyl)prop-2-enyl]pentanedioic acid?
(2S,4R)-2-amino-4-[(E)-3-(3-chlorophenyl)prop-2-enyl]pentanedioic acid has a molecular weight of 297.74 g/mol, XLogP of 2.25, 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)-3-(3-chlorophenyl)prop-2-enyl]pentanedioic acid is sourced from PubChem (CID 10732793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).