(2S)-2-amino-N,3,3-trimethyl-N-[(E,2S)-5-methyl-6-oxohept-4-en-2-yl]butanamide

C15H28N2O2 — CID 137495914

IUPAC(2S)-2-amino-N,3,3-trimethyl-N-[(E,2S)-5-methyl-6-oxohept-4-en-2-yl]butanamide
SMILESCC(=O)/C(C)=C/C[C@H](C)N(C)C(=O)[C@@H](N)C(C)(C)C
InChIInChI=1S/C15H28N2O2/c1-10(12(3)18)8-9-11(2)17(7)14(19)13(16)15(4,5)6/h8,11,13H,9,16H2,1-7H3/b10-8+/t11-,13+/m0/s1
InChIKeyLUHHTGJFMIPDSU-YRFMYUJQSA-N
MW268.40 g/mol
LogP2.13
Rot. Bonds5

About (2S)-2-amino-N,3,3-trimethyl-N-[(E,2S)-5-methyl-6-oxohept-4-en-2-yl]butanamide

(2S)-2-amino-N,3,3-trimethyl-N-[(E,2S)-5-methyl-6-oxohept-4-en-2-yl]butanamide (PubChem CID 137495914) has the molecular formula C15H28N2O2 and a molecular weight of 268.40 g/mol. Its IUPAC name is (2S)-2-amino-N,3,3-trimethyl-N-[(E,2S)-5-methyl-6-oxohept-4-en-2-yl]butanamide.

Molecular Properties

Compound Name(2S)-2-amino-N,3,3-trimethyl-N-[(E,2S)-5-methyl-6-oxohept-4-en-2-yl]butanamide
PubChem CID137495914
Molecular FormulaC15H28N2O2
Molecular Weight268.40 g/mol
Exact Mass268.22
IUPAC Name(2S)-2-amino-N,3,3-trimethyl-N-[(E,2S)-5-methyl-6-oxohept-4-en-2-yl]butanamide
SMILESCC(=O)/C(C)=C/C[C@H](C)N(C)C(=O)[C@@H](N)C(C)(C)C
InChIInChI=1S/C15H28N2O2/c1-10(12(3)18)8-9-11(2)17(7)14(19)13(16)15(4,5)6/h8,11,13H,9,16H2,1-7H3/b10-8+/t11-,13+/m0/s1
InChIKeyLUHHTGJFMIPDSU-YRFMYUJQSA-N
XLogP2.13
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.40
LogP ≤ 52.13
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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Related Compounds

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CID 86593138
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CID 87660239
CID 87660239
CID 88892477
CID 88892477
CID 88892478
CID 88892478
CID 88892480
CID 88892480
CID 89273124
CID 89273124
CID 140345257
CID 140345257
CID 145732698
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CID 154614523
CID 154614523

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N,3,3-trimethyl-N-[(E,2S)-5-methyl-6-oxohept-4-en-2-yl]butanamide?
The IUPAC name of (2S)-2-amino-N,3,3-trimethyl-N-[(E,2S)-5-methyl-6-oxohept-4-en-2-yl]butanamide (CID 137495914) is (2S)-2-amino-N,3,3-trimethyl-N-[(E,2S)-5-methyl-6-oxohept-4-en-2-yl]butanamide.
What is the SMILES notation for (2S)-2-amino-N,3,3-trimethyl-N-[(E,2S)-5-methyl-6-oxohept-4-en-2-yl]butanamide?
The canonical SMILES for (2S)-2-amino-N,3,3-trimethyl-N-[(E,2S)-5-methyl-6-oxohept-4-en-2-yl]butanamide is CC(=O)/C(C)=C/C[C@H](C)N(C)C(=O)[C@@H](N)C(C)(C)C.
What is the InChIKey of (2S)-2-amino-N,3,3-trimethyl-N-[(E,2S)-5-methyl-6-oxohept-4-en-2-yl]butanamide?
The InChIKey is LUHHTGJFMIPDSU-YRFMYUJQSA-N. The full InChI is InChI=1S/C15H28N2O2/c1-10(12(3)18)8-9-11(2)17(7)14(19)13(16)15(4,5)6/h8,11,13H,9,16H2,1-7H3/b10-8+/t11-,13+/m0/s1.
What are the key properties of (2S)-2-amino-N,3,3-trimethyl-N-[(E,2S)-5-methyl-6-oxohept-4-en-2-yl]butanamide?
(2S)-2-amino-N,3,3-trimethyl-N-[(E,2S)-5-methyl-6-oxohept-4-en-2-yl]butanamide has a molecular weight of 268.40 g/mol, XLogP of 2.13, 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,3,3-trimethyl-N-[(E,2S)-5-methyl-6-oxohept-4-en-2-yl]butanamide is sourced from PubChem (CID 137495914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).