2-[[(2S)-but-3-en-2-yl]-[(2S)-2-methylhexanoyl]amino]acetic acid

C13H23NO3 — CID 87460472

IUPAC2-[[(2S)-but-3-en-2-yl]-[(2S)-2-methylhexanoyl]amino]acetic acid
SMILESC=C[C@H](C)N(CC(=O)O)C(=O)[C@@H](C)CCCC
InChIInChI=1S/C13H23NO3/c1-5-7-8-10(3)13(17)14(9-12(15)16)11(4)6-2/h6,10-11H,2,5,7-9H2,1,3-4H3,(H,15,16)/t10-,11-/m0/s1
InChIKeyBBAKPSJZGUPOLJ-QWRGUYRKSA-N
MW241.33 g/mol
LogP2.30
Rot. Bonds8

About 2-[[(2S)-but-3-en-2-yl]-[(2S)-2-methylhexanoyl]amino]acetic acid

2-[[(2S)-but-3-en-2-yl]-[(2S)-2-methylhexanoyl]amino]acetic acid (PubChem CID 87460472) has the molecular formula C13H23NO3 and a molecular weight of 241.33 g/mol. Its IUPAC name is 2-[[(2S)-but-3-en-2-yl]-[(2S)-2-methylhexanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(2S)-but-3-en-2-yl]-[(2S)-2-methylhexanoyl]amino]acetic acid
PubChem CID87460472
Molecular FormulaC13H23NO3
Molecular Weight241.33 g/mol
Exact Mass241.17
IUPAC Name2-[[(2S)-but-3-en-2-yl]-[(2S)-2-methylhexanoyl]amino]acetic acid
SMILESC=C[C@H](C)N(CC(=O)O)C(=O)[C@@H](C)CCCC
InChIInChI=1S/C13H23NO3/c1-5-7-8-10(3)13(17)14(9-12(15)16)11(4)6-2/h6,10-11H,2,5,7-9H2,1,3-4H3,(H,15,16)/t10-,11-/m0/s1
InChIKeyBBAKPSJZGUPOLJ-QWRGUYRKSA-N
XLogP2.30
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 2-[[(2S)-but-3-en-2-yl]-[(2S)-2-methylhexanoyl]amino]acetic acid?
The IUPAC name of 2-[[(2S)-but-3-en-2-yl]-[(2S)-2-methylhexanoyl]amino]acetic acid (CID 87460472) is 2-[[(2S)-but-3-en-2-yl]-[(2S)-2-methylhexanoyl]amino]acetic acid.
What is the SMILES notation for 2-[[(2S)-but-3-en-2-yl]-[(2S)-2-methylhexanoyl]amino]acetic acid?
The canonical SMILES for 2-[[(2S)-but-3-en-2-yl]-[(2S)-2-methylhexanoyl]amino]acetic acid is C=C[C@H](C)N(CC(=O)O)C(=O)[C@@H](C)CCCC.
What is the InChIKey of 2-[[(2S)-but-3-en-2-yl]-[(2S)-2-methylhexanoyl]amino]acetic acid?
The InChIKey is BBAKPSJZGUPOLJ-QWRGUYRKSA-N. The full InChI is InChI=1S/C13H23NO3/c1-5-7-8-10(3)13(17)14(9-12(15)16)11(4)6-2/h6,10-11H,2,5,7-9H2,1,3-4H3,(H,15,16)/t10-,11-/m0/s1.
What are the key properties of 2-[[(2S)-but-3-en-2-yl]-[(2S)-2-methylhexanoyl]amino]acetic acid?
2-[[(2S)-but-3-en-2-yl]-[(2S)-2-methylhexanoyl]amino]acetic acid has a molecular weight of 241.33 g/mol, XLogP of 2.30, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-but-3-en-2-yl]-[(2S)-2-methylhexanoyl]amino]acetic acid is sourced from PubChem (CID 87460472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).