(2S)-2-amino-N-[(E,3S)-2,5-dimethyl-6-oxohept-4-en-3-yl]-N,3,3-trimethylbutanamide

C16H30N2O2 — CID 154614523

IUPAC(2S)-2-amino-N-[(E,3S)-2,5-dimethyl-6-oxohept-4-en-3-yl]-N,3,3-trimethylbutanamide
SMILESCC(=O)/C(C)=C/[C@H](C(C)C)N(C)C(=O)[C@@H](N)C(C)(C)C
InChIInChI=1S/C16H30N2O2/c1-10(2)13(9-11(3)12(4)19)18(8)15(20)14(17)16(5,6)7/h9-10,13-14H,17H2,1-8H3/b11-9+/t13-,14-/m1/s1
InChIKeyDWEGFAFQNZAGLB-LLVNNSLESA-N
MW282.43 g/mol
LogP2.38
Rot. Bonds5

About (2S)-2-amino-N-[(E,3S)-2,5-dimethyl-6-oxohept-4-en-3-yl]-N,3,3-trimethylbutanamide

(2S)-2-amino-N-[(E,3S)-2,5-dimethyl-6-oxohept-4-en-3-yl]-N,3,3-trimethylbutanamide (PubChem CID 154614523) has the molecular formula C16H30N2O2 and a molecular weight of 282.43 g/mol. Its IUPAC name is (2S)-2-amino-N-[(E,3S)-2,5-dimethyl-6-oxohept-4-en-3-yl]-N,3,3-trimethylbutanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[(E,3S)-2,5-dimethyl-6-oxohept-4-en-3-yl]-N,3,3-trimethylbutanamide
PubChem CID154614523
Molecular FormulaC16H30N2O2
Molecular Weight282.43 g/mol
Exact Mass282.23
IUPAC Name(2S)-2-amino-N-[(E,3S)-2,5-dimethyl-6-oxohept-4-en-3-yl]-N,3,3-trimethylbutanamide
SMILESCC(=O)/C(C)=C/[C@H](C(C)C)N(C)C(=O)[C@@H](N)C(C)(C)C
InChIInChI=1S/C16H30N2O2/c1-10(2)13(9-11(3)12(4)19)18(8)15(20)14(17)16(5,6)7/h9-10,13-14H,17H2,1-8H3/b11-9+/t13-,14-/m1/s1
InChIKeyDWEGFAFQNZAGLB-LLVNNSLESA-N
XLogP2.38
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.43
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(E,3S)-2,5-dimethyl-6-oxohept-4-en-3-yl]-N,3,3-trimethylbutanamide?
The IUPAC name of (2S)-2-amino-N-[(E,3S)-2,5-dimethyl-6-oxohept-4-en-3-yl]-N,3,3-trimethylbutanamide (CID 154614523) is (2S)-2-amino-N-[(E,3S)-2,5-dimethyl-6-oxohept-4-en-3-yl]-N,3,3-trimethylbutanamide.
What is the SMILES notation for (2S)-2-amino-N-[(E,3S)-2,5-dimethyl-6-oxohept-4-en-3-yl]-N,3,3-trimethylbutanamide?
The canonical SMILES for (2S)-2-amino-N-[(E,3S)-2,5-dimethyl-6-oxohept-4-en-3-yl]-N,3,3-trimethylbutanamide is CC(=O)/C(C)=C/[C@H](C(C)C)N(C)C(=O)[C@@H](N)C(C)(C)C.
What is the InChIKey of (2S)-2-amino-N-[(E,3S)-2,5-dimethyl-6-oxohept-4-en-3-yl]-N,3,3-trimethylbutanamide?
The InChIKey is DWEGFAFQNZAGLB-LLVNNSLESA-N. The full InChI is InChI=1S/C16H30N2O2/c1-10(2)13(9-11(3)12(4)19)18(8)15(20)14(17)16(5,6)7/h9-10,13-14H,17H2,1-8H3/b11-9+/t13-,14-/m1/s1.
What are the key properties of (2S)-2-amino-N-[(E,3S)-2,5-dimethyl-6-oxohept-4-en-3-yl]-N,3,3-trimethylbutanamide?
(2S)-2-amino-N-[(E,3S)-2,5-dimethyl-6-oxohept-4-en-3-yl]-N,3,3-trimethylbutanamide has a molecular weight of 282.43 g/mol, XLogP of 2.38, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[(E,3S)-2,5-dimethyl-6-oxohept-4-en-3-yl]-N,3,3-trimethylbutanamide is sourced from PubChem (CID 154614523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).