(2S)-2-(2,2-dimethylhex-5-enoxycarbonylamino)-3,3-dimethylbutanoic acid

C15H27NO4 — CID 45379499

IUPAC(2S)-2-(2,2-dimethylhex-5-enoxycarbonylamino)-3,3-dimethylbutanoic acid
SMILESC=CCCC(C)(C)COC(=O)N[C@H](C(=O)O)C(C)(C)C
InChIInChI=1S/C15H27NO4/c1-7-8-9-15(5,6)10-20-13(19)16-11(12(17)18)14(2,3)4/h7,11H,1,8-10H2,2-6H3,(H,16,19)(H,17,18)/t11-/m1/s1
InChIKeySQRDVSLNJDVGSP-LLVKDONJSA-N
MW285.38 g/mol
LogP3.20
Rot. Bonds7

About (2S)-2-(2,2-dimethylhex-5-enoxycarbonylamino)-3,3-dimethylbutanoic acid

(2S)-2-(2,2-dimethylhex-5-enoxycarbonylamino)-3,3-dimethylbutanoic acid (PubChem CID 45379499) has the molecular formula C15H27NO4 and a molecular weight of 285.38 g/mol. Its IUPAC name is (2S)-2-(2,2-dimethylhex-5-enoxycarbonylamino)-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-(2,2-dimethylhex-5-enoxycarbonylamino)-3,3-dimethylbutanoic acid
PubChem CID45379499
Molecular FormulaC15H27NO4
Molecular Weight285.38 g/mol
Exact Mass285.19
IUPAC Name(2S)-2-(2,2-dimethylhex-5-enoxycarbonylamino)-3,3-dimethylbutanoic acid
SMILESC=CCCC(C)(C)COC(=O)N[C@H](C(=O)O)C(C)(C)C
InChIInChI=1S/C15H27NO4/c1-7-8-9-15(5,6)10-20-13(19)16-11(12(17)18)14(2,3)4/h7,11H,1,8-10H2,2-6H3,(H,16,19)(H,17,18)/t11-/m1/s1
InChIKeySQRDVSLNJDVGSP-LLVKDONJSA-N
XLogP3.20
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.38
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2S)-2-(2,2-dimethylhex-5-enoxycarbonylamino)-3,3-dimethylbutanoic 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)-2-(2,2-dimethylhex-5-enoxycarbonylamino)-3,3-dimethylbutanoic acid?
The IUPAC name of (2S)-2-(2,2-dimethylhex-5-enoxycarbonylamino)-3,3-dimethylbutanoic acid (CID 45379499) is (2S)-2-(2,2-dimethylhex-5-enoxycarbonylamino)-3,3-dimethylbutanoic acid.
What is the SMILES notation for (2S)-2-(2,2-dimethylhex-5-enoxycarbonylamino)-3,3-dimethylbutanoic acid?
The canonical SMILES for (2S)-2-(2,2-dimethylhex-5-enoxycarbonylamino)-3,3-dimethylbutanoic acid is C=CCCC(C)(C)COC(=O)N[C@H](C(=O)O)C(C)(C)C.
What is the InChIKey of (2S)-2-(2,2-dimethylhex-5-enoxycarbonylamino)-3,3-dimethylbutanoic acid?
The InChIKey is SQRDVSLNJDVGSP-LLVKDONJSA-N. The full InChI is InChI=1S/C15H27NO4/c1-7-8-9-15(5,6)10-20-13(19)16-11(12(17)18)14(2,3)4/h7,11H,1,8-10H2,2-6H3,(H,16,19)(H,17,18)/t11-/m1/s1.
What are the key properties of (2S)-2-(2,2-dimethylhex-5-enoxycarbonylamino)-3,3-dimethylbutanoic acid?
(2S)-2-(2,2-dimethylhex-5-enoxycarbonylamino)-3,3-dimethylbutanoic acid has a molecular weight of 285.38 g/mol, XLogP of 3.20, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2,2-dimethylhex-5-enoxycarbonylamino)-3,3-dimethylbutanoic acid is sourced from PubChem (CID 45379499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).