(2S)-2-(butanoylamino)hexanedioic acid

C10H17NO5 — CID 134131384

IUPAC(2S)-2-(butanoylamino)hexanedioic acid
SMILESCCCC(=O)N[C@@H](CCCC(=O)O)C(=O)O
InChIInChI=1S/C10H17NO5/c1-2-4-8(12)11-7(10(15)16)5-3-6-9(13)14/h7H,2-6H2,1H3,(H,11,12)(H,13,14)(H,15,16)/t7-/m0/s1
InChIKeyGBMMXMKRSKIBGN-ZETCQYMHSA-N
MW231.25 g/mol
LogP0.61
Rot. Bonds8

About (2S)-2-(butanoylamino)hexanedioic acid

(2S)-2-(butanoylamino)hexanedioic acid (PubChem CID 134131384) has the molecular formula C10H17NO5 and a molecular weight of 231.25 g/mol. Its IUPAC name is (2S)-2-(butanoylamino)hexanedioic acid.

Molecular Properties

Compound Name(2S)-2-(butanoylamino)hexanedioic acid
PubChem CID134131384
Molecular FormulaC10H17NO5
Molecular Weight231.25 g/mol
Exact Mass231.11
IUPAC Name(2S)-2-(butanoylamino)hexanedioic acid
SMILESCCCC(=O)N[C@@H](CCCC(=O)O)C(=O)O
InChIInChI=1S/C10H17NO5/c1-2-4-8(12)11-7(10(15)16)5-3-6-9(13)14/h7H,2-6H2,1H3,(H,11,12)(H,13,14)(H,15,16)/t7-/m0/s1
InChIKeyGBMMXMKRSKIBGN-ZETCQYMHSA-N
XLogP0.61
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 50.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(butanoylamino)hexanedioic acid?
The IUPAC name of (2S)-2-(butanoylamino)hexanedioic acid (CID 134131384) is (2S)-2-(butanoylamino)hexanedioic acid.
What is the SMILES notation for (2S)-2-(butanoylamino)hexanedioic acid?
The canonical SMILES for (2S)-2-(butanoylamino)hexanedioic acid is CCCC(=O)N[C@@H](CCCC(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-(butanoylamino)hexanedioic acid?
The InChIKey is GBMMXMKRSKIBGN-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H17NO5/c1-2-4-8(12)11-7(10(15)16)5-3-6-9(13)14/h7H,2-6H2,1H3,(H,11,12)(H,13,14)(H,15,16)/t7-/m0/s1.
What are the key properties of (2S)-2-(butanoylamino)hexanedioic acid?
(2S)-2-(butanoylamino)hexanedioic acid has a molecular weight of 231.25 g/mol, XLogP of 0.61, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(butanoylamino)hexanedioic acid is sourced from PubChem (CID 134131384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).