(2S)-4-(2-methylhex-5-en-2-ylamino)-4-oxo-2-propan-2-ylbutanoic acid

C14H25NO3 — CID 58128080

IUPAC(2S)-4-(2-methylhex-5-en-2-ylamino)-4-oxo-2-propan-2-ylbutanoic acid
SMILESC=CCCC(C)(C)NC(=O)C[C@H](C(=O)O)C(C)C
InChIInChI=1S/C14H25NO3/c1-6-7-8-14(4,5)15-12(16)9-11(10(2)3)13(17)18/h6,10-11H,1,7-9H2,2-5H3,(H,15,16)(H,17,18)/t11-/m0/s1
InChIKeyIRVMOOWGUIQFSJ-NSHDSACASA-N
MW255.36 g/mol
LogP2.59
Rot. Bonds8

About (2S)-4-(2-methylhex-5-en-2-ylamino)-4-oxo-2-propan-2-ylbutanoic acid

(2S)-4-(2-methylhex-5-en-2-ylamino)-4-oxo-2-propan-2-ylbutanoic acid (PubChem CID 58128080) has the molecular formula C14H25NO3 and a molecular weight of 255.36 g/mol. Its IUPAC name is (2S)-4-(2-methylhex-5-en-2-ylamino)-4-oxo-2-propan-2-ylbutanoic acid.

Molecular Properties

Compound Name(2S)-4-(2-methylhex-5-en-2-ylamino)-4-oxo-2-propan-2-ylbutanoic acid
PubChem CID58128080
Molecular FormulaC14H25NO3
Molecular Weight255.36 g/mol
Exact Mass255.18
IUPAC Name(2S)-4-(2-methylhex-5-en-2-ylamino)-4-oxo-2-propan-2-ylbutanoic acid
SMILESC=CCCC(C)(C)NC(=O)C[C@H](C(=O)O)C(C)C
InChIInChI=1S/C14H25NO3/c1-6-7-8-14(4,5)15-12(16)9-11(10(2)3)13(17)18/h6,10-11H,1,7-9H2,2-5H3,(H,15,16)(H,17,18)/t11-/m0/s1
InChIKeyIRVMOOWGUIQFSJ-NSHDSACASA-N
XLogP2.59
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2S)-4-(2-methylhex-5-en-2-ylamino)-4-oxo-2-propan-2-ylbutanoic 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)-4-(2-methylhex-5-en-2-ylamino)-4-oxo-2-propan-2-ylbutanoic acid?
The IUPAC name of (2S)-4-(2-methylhex-5-en-2-ylamino)-4-oxo-2-propan-2-ylbutanoic acid (CID 58128080) is (2S)-4-(2-methylhex-5-en-2-ylamino)-4-oxo-2-propan-2-ylbutanoic acid.
What is the SMILES notation for (2S)-4-(2-methylhex-5-en-2-ylamino)-4-oxo-2-propan-2-ylbutanoic acid?
The canonical SMILES for (2S)-4-(2-methylhex-5-en-2-ylamino)-4-oxo-2-propan-2-ylbutanoic acid is C=CCCC(C)(C)NC(=O)C[C@H](C(=O)O)C(C)C.
What is the InChIKey of (2S)-4-(2-methylhex-5-en-2-ylamino)-4-oxo-2-propan-2-ylbutanoic acid?
The InChIKey is IRVMOOWGUIQFSJ-NSHDSACASA-N. The full InChI is InChI=1S/C14H25NO3/c1-6-7-8-14(4,5)15-12(16)9-11(10(2)3)13(17)18/h6,10-11H,1,7-9H2,2-5H3,(H,15,16)(H,17,18)/t11-/m0/s1.
What are the key properties of (2S)-4-(2-methylhex-5-en-2-ylamino)-4-oxo-2-propan-2-ylbutanoic acid?
(2S)-4-(2-methylhex-5-en-2-ylamino)-4-oxo-2-propan-2-ylbutanoic acid has a molecular weight of 255.36 g/mol, XLogP of 2.59, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(2-methylhex-5-en-2-ylamino)-4-oxo-2-propan-2-ylbutanoic acid is sourced from PubChem (CID 58128080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).