(2S,4R)-2-amino-4-hexylpentanedioic acid

C11H21NO4 — CID 10751988

IUPAC(2S,4R)-2-amino-4-hexylpentanedioic acid
SMILESCCCCCC[C@H](C[C@H](N)C(=O)O)C(=O)O
InChIInChI=1S/C11H21NO4/c1-2-3-4-5-6-8(10(13)14)7-9(12)11(15)16/h8-9H,2-7,12H2,1H3,(H,13,14)(H,15,16)/t8-,9+/m1/s1
InChIKeyUNCCSMDIPJFYDP-BDAKNGLRSA-N
MW231.29 g/mol
LogP1.46
Rot. Bonds9

About (2S,4R)-2-amino-4-hexylpentanedioic acid

(2S,4R)-2-amino-4-hexylpentanedioic acid (PubChem CID 10751988) has the molecular formula C11H21NO4 and a molecular weight of 231.29 g/mol. Its IUPAC name is (2S,4R)-2-amino-4-hexylpentanedioic acid.

Molecular Properties

Compound Name(2S,4R)-2-amino-4-hexylpentanedioic acid
PubChem CID10751988
Molecular FormulaC11H21NO4
Molecular Weight231.29 g/mol
Exact Mass231.15
IUPAC Name(2S,4R)-2-amino-4-hexylpentanedioic acid
SMILESCCCCCC[C@H](C[C@H](N)C(=O)O)C(=O)O
InChIInChI=1S/C11H21NO4/c1-2-3-4-5-6-8(10(13)14)7-9(12)11(15)16/h8-9H,2-7,12H2,1H3,(H,13,14)(H,15,16)/t8-,9+/m1/s1
InChIKeyUNCCSMDIPJFYDP-BDAKNGLRSA-N
XLogP1.46
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.29
LogP ≤ 51.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-2-amino-4-hexylpentanedioic acid?
The IUPAC name of (2S,4R)-2-amino-4-hexylpentanedioic acid (CID 10751988) is (2S,4R)-2-amino-4-hexylpentanedioic acid.
What is the SMILES notation for (2S,4R)-2-amino-4-hexylpentanedioic acid?
The canonical SMILES for (2S,4R)-2-amino-4-hexylpentanedioic acid is CCCCCC[C@H](C[C@H](N)C(=O)O)C(=O)O.
What is the InChIKey of (2S,4R)-2-amino-4-hexylpentanedioic acid?
The InChIKey is UNCCSMDIPJFYDP-BDAKNGLRSA-N. The full InChI is InChI=1S/C11H21NO4/c1-2-3-4-5-6-8(10(13)14)7-9(12)11(15)16/h8-9H,2-7,12H2,1H3,(H,13,14)(H,15,16)/t8-,9+/m1/s1.
What are the key properties of (2S,4R)-2-amino-4-hexylpentanedioic acid?
(2S,4R)-2-amino-4-hexylpentanedioic acid has a molecular weight of 231.29 g/mol, XLogP of 1.46, 9 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-hexylpentanedioic acid is sourced from PubChem (CID 10751988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).