(2S)-3-methyl-2-[[(2S)-2-methylhex-5-enoxy]carbonylamino]butanoic acid

C13H23NO4 — CID 59584925

IUPAC(2S)-3-methyl-2-[[(2S)-2-methylhex-5-enoxy]carbonylamino]butanoic acid
SMILESC=CCC[C@H](C)COC(=O)N[C@H](C(=O)O)C(C)C
InChIInChI=1S/C13H23NO4/c1-5-6-7-10(4)8-18-13(17)14-11(9(2)3)12(15)16/h5,9-11H,1,6-8H2,2-4H3,(H,14,17)(H,15,16)/t10-,11-/m0/s1
InChIKeyYDDJEFMPFKPQBV-QWRGUYRKSA-N
MW257.33 g/mol
LogP2.42
Rot. Bonds8

About (2S)-3-methyl-2-[[(2S)-2-methylhex-5-enoxy]carbonylamino]butanoic acid

(2S)-3-methyl-2-[[(2S)-2-methylhex-5-enoxy]carbonylamino]butanoic acid (PubChem CID 59584925) has the molecular formula C13H23NO4 and a molecular weight of 257.33 g/mol. Its IUPAC name is (2S)-3-methyl-2-[[(2S)-2-methylhex-5-enoxy]carbonylamino]butanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-[[(2S)-2-methylhex-5-enoxy]carbonylamino]butanoic acid
PubChem CID59584925
Molecular FormulaC13H23NO4
Molecular Weight257.33 g/mol
Exact Mass257.16
IUPAC Name(2S)-3-methyl-2-[[(2S)-2-methylhex-5-enoxy]carbonylamino]butanoic acid
SMILESC=CCC[C@H](C)COC(=O)N[C@H](C(=O)O)C(C)C
InChIInChI=1S/C13H23NO4/c1-5-6-7-10(4)8-18-13(17)14-11(9(2)3)12(15)16/h5,9-11H,1,6-8H2,2-4H3,(H,14,17)(H,15,16)/t10-,11-/m0/s1
InChIKeyYDDJEFMPFKPQBV-QWRGUYRKSA-N
XLogP2.42
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[[(2S)-2-methylhex-5-enoxy]carbonylamino]butanoic acid?
The IUPAC name of (2S)-3-methyl-2-[[(2S)-2-methylhex-5-enoxy]carbonylamino]butanoic acid (CID 59584925) is (2S)-3-methyl-2-[[(2S)-2-methylhex-5-enoxy]carbonylamino]butanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-[[(2S)-2-methylhex-5-enoxy]carbonylamino]butanoic acid?
The canonical SMILES for (2S)-3-methyl-2-[[(2S)-2-methylhex-5-enoxy]carbonylamino]butanoic acid is C=CCC[C@H](C)COC(=O)N[C@H](C(=O)O)C(C)C.
What is the InChIKey of (2S)-3-methyl-2-[[(2S)-2-methylhex-5-enoxy]carbonylamino]butanoic acid?
The InChIKey is YDDJEFMPFKPQBV-QWRGUYRKSA-N. The full InChI is InChI=1S/C13H23NO4/c1-5-6-7-10(4)8-18-13(17)14-11(9(2)3)12(15)16/h5,9-11H,1,6-8H2,2-4H3,(H,14,17)(H,15,16)/t10-,11-/m0/s1.
What are the key properties of (2S)-3-methyl-2-[[(2S)-2-methylhex-5-enoxy]carbonylamino]butanoic acid?
(2S)-3-methyl-2-[[(2S)-2-methylhex-5-enoxy]carbonylamino]butanoic acid has a molecular weight of 257.33 g/mol, XLogP of 2.42, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[[(2S)-2-methylhex-5-enoxy]carbonylamino]butanoic acid is sourced from PubChem (CID 59584925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).