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

C22H26N2O5 — CID 24905650

IUPAC(2S,4R)-2-amino-4-[3-(2,2-diphenylethylamino)-3-oxopropyl]pentanedioic acid
SMILESN[C@@H](CC(CCC(=O)NCC(c1ccccc1)c1ccccc1)C(=O)O)C(=O)O
InChIInChI=1S/C22H26N2O5/c23-19(22(28)29)13-17(21(26)27)11-12-20(25)24-14-18(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-10,17-19H,11-14,23H2,(H,24,25)(H,26,27)(H,28,29)/t17?,19-/m0/s1
InChIKeySMSXKPZTNBOCFF-NNBQYGFHSA-N
MW398.46 g/mol
LogP2.22
Rot. Bonds11

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

(2S,4R)-2-amino-4-[3-(2,2-diphenylethylamino)-3-oxopropyl]pentanedioic acid (PubChem CID 24905650) has the molecular formula C22H26N2O5 and a molecular weight of 398.46 g/mol. Its IUPAC name is (2S,4R)-2-amino-4-[3-(2,2-diphenylethylamino)-3-oxopropyl]pentanedioic acid.

Molecular Properties

Compound Name(2S,4R)-2-amino-4-[3-(2,2-diphenylethylamino)-3-oxopropyl]pentanedioic acid
PubChem CID24905650
Molecular FormulaC22H26N2O5
Molecular Weight398.46 g/mol
Exact Mass398.18
IUPAC Name(2S,4R)-2-amino-4-[3-(2,2-diphenylethylamino)-3-oxopropyl]pentanedioic acid
SMILESN[C@@H](CC(CCC(=O)NCC(c1ccccc1)c1ccccc1)C(=O)O)C(=O)O
InChIInChI=1S/C22H26N2O5/c23-19(22(28)29)13-17(21(26)27)11-12-20(25)24-14-18(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-10,17-19H,11-14,23H2,(H,24,25)(H,26,27)(H,28,29)/t17?,19-/m0/s1
InChIKeySMSXKPZTNBOCFF-NNBQYGFHSA-N
XLogP2.22
TPSA129.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 52.22
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-(2,2-diphenylethylamino)-3-oxopropyl]pentanedioic acid?
The IUPAC name of (2S,4R)-2-amino-4-[3-(2,2-diphenylethylamino)-3-oxopropyl]pentanedioic acid (CID 24905650) is (2S,4R)-2-amino-4-[3-(2,2-diphenylethylamino)-3-oxopropyl]pentanedioic acid.
What is the SMILES notation for (2S,4R)-2-amino-4-[3-(2,2-diphenylethylamino)-3-oxopropyl]pentanedioic acid?
The canonical SMILES for (2S,4R)-2-amino-4-[3-(2,2-diphenylethylamino)-3-oxopropyl]pentanedioic acid is N[C@@H](CC(CCC(=O)NCC(c1ccccc1)c1ccccc1)C(=O)O)C(=O)O.
What is the InChIKey of (2S,4R)-2-amino-4-[3-(2,2-diphenylethylamino)-3-oxopropyl]pentanedioic acid?
The InChIKey is SMSXKPZTNBOCFF-NNBQYGFHSA-N. The full InChI is InChI=1S/C22H26N2O5/c23-19(22(28)29)13-17(21(26)27)11-12-20(25)24-14-18(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-10,17-19H,11-14,23H2,(H,24,25)(H,26,27)(H,28,29)/t17?,19-/m0/s1.
What are the key properties of (2S,4R)-2-amino-4-[3-(2,2-diphenylethylamino)-3-oxopropyl]pentanedioic acid?
(2S,4R)-2-amino-4-[3-(2,2-diphenylethylamino)-3-oxopropyl]pentanedioic acid has a molecular weight of 398.46 g/mol, XLogP of 2.22, 11 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-(2,2-diphenylethylamino)-3-oxopropyl]pentanedioic acid is sourced from PubChem (CID 24905650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).