(2S,4R)-2-amino-4-[3-(benzylamino)-3-oxopropyl]pentanedioic acid

C15H20N2O5 — CID 24905649

IUPAC(2S,4R)-2-amino-4-[3-(benzylamino)-3-oxopropyl]pentanedioic acid
SMILESN[C@@H](C[C@@H](CCC(=O)NCc1ccccc1)C(=O)O)C(=O)O
InChIInChI=1S/C15H20N2O5/c16-12(15(21)22)8-11(14(19)20)6-7-13(18)17-9-10-4-2-1-3-5-10/h1-5,11-12H,6-9,16H2,(H,17,18)(H,19,20)(H,21,22)/t11-,12+/m1/s1
InChIKeyHMSFZCZUJKRFNW-NEPJUHHUSA-N
MW308.33 g/mol
LogP0.59
Rot. Bonds9

About (2S,4R)-2-amino-4-[3-(benzylamino)-3-oxopropyl]pentanedioic acid

(2S,4R)-2-amino-4-[3-(benzylamino)-3-oxopropyl]pentanedioic acid (PubChem CID 24905649) has the molecular formula C15H20N2O5 and a molecular weight of 308.33 g/mol. Its IUPAC name is (2S,4R)-2-amino-4-[3-(benzylamino)-3-oxopropyl]pentanedioic acid.

Molecular Properties

Compound Name(2S,4R)-2-amino-4-[3-(benzylamino)-3-oxopropyl]pentanedioic acid
PubChem CID24905649
Molecular FormulaC15H20N2O5
Molecular Weight308.33 g/mol
Exact Mass308.14
IUPAC Name(2S,4R)-2-amino-4-[3-(benzylamino)-3-oxopropyl]pentanedioic acid
SMILESN[C@@H](C[C@@H](CCC(=O)NCc1ccccc1)C(=O)O)C(=O)O
InChIInChI=1S/C15H20N2O5/c16-12(15(21)22)8-11(14(19)20)6-7-13(18)17-9-10-4-2-1-3-5-10/h1-5,11-12H,6-9,16H2,(H,17,18)(H,19,20)(H,21,22)/t11-,12+/m1/s1
InChIKeyHMSFZCZUJKRFNW-NEPJUHHUSA-N
XLogP0.59
TPSA129.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 50.59
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-[3-(benzylamino)-3-oxopropyl]pentanedioic acid?
The IUPAC name of (2S,4R)-2-amino-4-[3-(benzylamino)-3-oxopropyl]pentanedioic acid (CID 24905649) is (2S,4R)-2-amino-4-[3-(benzylamino)-3-oxopropyl]pentanedioic acid.
What is the SMILES notation for (2S,4R)-2-amino-4-[3-(benzylamino)-3-oxopropyl]pentanedioic acid?
The canonical SMILES for (2S,4R)-2-amino-4-[3-(benzylamino)-3-oxopropyl]pentanedioic acid is N[C@@H](C[C@@H](CCC(=O)NCc1ccccc1)C(=O)O)C(=O)O.
What is the InChIKey of (2S,4R)-2-amino-4-[3-(benzylamino)-3-oxopropyl]pentanedioic acid?
The InChIKey is HMSFZCZUJKRFNW-NEPJUHHUSA-N. The full InChI is InChI=1S/C15H20N2O5/c16-12(15(21)22)8-11(14(19)20)6-7-13(18)17-9-10-4-2-1-3-5-10/h1-5,11-12H,6-9,16H2,(H,17,18)(H,19,20)(H,21,22)/t11-,12+/m1/s1.
What are the key properties of (2S,4R)-2-amino-4-[3-(benzylamino)-3-oxopropyl]pentanedioic acid?
(2S,4R)-2-amino-4-[3-(benzylamino)-3-oxopropyl]pentanedioic acid has a molecular weight of 308.33 g/mol, XLogP of 0.59, 9 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-[3-(benzylamino)-3-oxopropyl]pentanedioic acid is sourced from PubChem (CID 24905649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).