(2S,4R)-2-amino-4-(2-methylpropyl)pentanedioic acid

C9H17NO4 — CID 11528550

IUPAC(2S,4R)-2-amino-4-(2-methylpropyl)pentanedioic acid
SMILESCC(C)CC(C[C@H](N)C(=O)O)C(=O)O
InChIInChI=1S/C9H17NO4/c1-5(2)3-6(8(11)12)4-7(10)9(13)14/h5-7H,3-4,10H2,1-2H3,(H,11,12)(H,13,14)/t6?,7-/m0/s1
InChIKeyRRUCUUPGLZWNQN-MLWJPKLSSA-N
MW203.24 g/mol
LogP0.54
Rot. Bonds6

About (2S,4R)-2-amino-4-(2-methylpropyl)pentanedioic acid

(2S,4R)-2-amino-4-(2-methylpropyl)pentanedioic acid (PubChem CID 11528550) has the molecular formula C9H17NO4 and a molecular weight of 203.24 g/mol. Its IUPAC name is (2S,4R)-2-amino-4-(2-methylpropyl)pentanedioic acid.

Molecular Properties

Compound Name(2S,4R)-2-amino-4-(2-methylpropyl)pentanedioic acid
PubChem CID11528550
Molecular FormulaC9H17NO4
Molecular Weight203.24 g/mol
Exact Mass203.12
IUPAC Name(2S,4R)-2-amino-4-(2-methylpropyl)pentanedioic acid
SMILESCC(C)CC(C[C@H](N)C(=O)O)C(=O)O
InChIInChI=1S/C9H17NO4/c1-5(2)3-6(8(11)12)4-7(10)9(13)14/h5-7H,3-4,10H2,1-2H3,(H,11,12)(H,13,14)/t6?,7-/m0/s1
InChIKeyRRUCUUPGLZWNQN-MLWJPKLSSA-N
XLogP0.54
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 50.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (2S,4R)-2-amino-4-(2-methylpropyl)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-(2-methylpropyl)pentanedioic acid?
The IUPAC name of (2S,4R)-2-amino-4-(2-methylpropyl)pentanedioic acid (CID 11528550) is (2S,4R)-2-amino-4-(2-methylpropyl)pentanedioic acid.
What is the SMILES notation for (2S,4R)-2-amino-4-(2-methylpropyl)pentanedioic acid?
The canonical SMILES for (2S,4R)-2-amino-4-(2-methylpropyl)pentanedioic acid is CC(C)CC(C[C@H](N)C(=O)O)C(=O)O.
What is the InChIKey of (2S,4R)-2-amino-4-(2-methylpropyl)pentanedioic acid?
The InChIKey is RRUCUUPGLZWNQN-MLWJPKLSSA-N. The full InChI is InChI=1S/C9H17NO4/c1-5(2)3-6(8(11)12)4-7(10)9(13)14/h5-7H,3-4,10H2,1-2H3,(H,11,12)(H,13,14)/t6?,7-/m0/s1.
What are the key properties of (2S,4R)-2-amino-4-(2-methylpropyl)pentanedioic acid?
(2S,4R)-2-amino-4-(2-methylpropyl)pentanedioic acid has a molecular weight of 203.24 g/mol, XLogP of 0.54, 6 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-(2-methylpropyl)pentanedioic acid is sourced from PubChem (CID 11528550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).