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

C12H22N2O5 — CID 71574746

IUPAC(2S,4R)-2-amino-4-[3-(diethylamino)-3-oxopropyl]pentanedioic acid
SMILESCCN(CC)C(=O)CC[C@H](C[C@H](N)C(=O)O)C(=O)O
InChIInChI=1S/C12H22N2O5/c1-3-14(4-2)10(15)6-5-8(11(16)17)7-9(13)12(18)19/h8-9H,3-7,13H2,1-2H3,(H,16,17)(H,18,19)/t8-,9+/m1/s1
InChIKeyZGOACODHVDVPFP-BDAKNGLRSA-N
MW274.32 g/mol
LogP0.14
Rot. Bonds9

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

(2S,4R)-2-amino-4-[3-(diethylamino)-3-oxopropyl]pentanedioic acid (PubChem CID 71574746) has the molecular formula C12H22N2O5 and a molecular weight of 274.32 g/mol. Its IUPAC name is (2S,4R)-2-amino-4-[3-(diethylamino)-3-oxopropyl]pentanedioic acid.

Molecular Properties

Compound Name(2S,4R)-2-amino-4-[3-(diethylamino)-3-oxopropyl]pentanedioic acid
PubChem CID71574746
Molecular FormulaC12H22N2O5
Molecular Weight274.32 g/mol
Exact Mass274.15
IUPAC Name(2S,4R)-2-amino-4-[3-(diethylamino)-3-oxopropyl]pentanedioic acid
SMILESCCN(CC)C(=O)CC[C@H](C[C@H](N)C(=O)O)C(=O)O
InChIInChI=1S/C12H22N2O5/c1-3-14(4-2)10(15)6-5-8(11(16)17)7-9(13)12(18)19/h8-9H,3-7,13H2,1-2H3,(H,16,17)(H,18,19)/t8-,9+/m1/s1
InChIKeyZGOACODHVDVPFP-BDAKNGLRSA-N
XLogP0.14
TPSA120.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 50.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2S,4R)-2-amino-4-[3-(diethylamino)-3-oxopropyl]pentanedioic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-2-amino-4-[3-(diethylamino)-3-oxopropyl]pentanedioic acid?
The IUPAC name of (2S,4R)-2-amino-4-[3-(diethylamino)-3-oxopropyl]pentanedioic acid (CID 71574746) is (2S,4R)-2-amino-4-[3-(diethylamino)-3-oxopropyl]pentanedioic acid.
What is the SMILES notation for (2S,4R)-2-amino-4-[3-(diethylamino)-3-oxopropyl]pentanedioic acid?
The canonical SMILES for (2S,4R)-2-amino-4-[3-(diethylamino)-3-oxopropyl]pentanedioic acid is CCN(CC)C(=O)CC[C@H](C[C@H](N)C(=O)O)C(=O)O.
What is the InChIKey of (2S,4R)-2-amino-4-[3-(diethylamino)-3-oxopropyl]pentanedioic acid?
The InChIKey is ZGOACODHVDVPFP-BDAKNGLRSA-N. The full InChI is InChI=1S/C12H22N2O5/c1-3-14(4-2)10(15)6-5-8(11(16)17)7-9(13)12(18)19/h8-9H,3-7,13H2,1-2H3,(H,16,17)(H,18,19)/t8-,9+/m1/s1.
What are the key properties of (2S,4R)-2-amino-4-[3-(diethylamino)-3-oxopropyl]pentanedioic acid?
(2S,4R)-2-amino-4-[3-(diethylamino)-3-oxopropyl]pentanedioic acid has a molecular weight of 274.32 g/mol, XLogP of 0.14, 9 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-[3-(diethylamino)-3-oxopropyl]pentanedioic acid is sourced from PubChem (CID 71574746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).