ethyl (E,4S)-4-[[(2S)-2-amino-3,3-dimethylbutanoyl]-methylamino]-2-methylpent-2-enoate

C15H28N2O3 — CID 58822399

IUPACethyl (E,4S)-4-[[(2S)-2-amino-3,3-dimethylbutanoyl]-methylamino]-2-methylpent-2-enoate
SMILESCCOC(=O)/C(C)=C/[C@H](C)N(C)C(=O)[C@@H](N)C(C)(C)C
InChIInChI=1S/C15H28N2O3/c1-8-20-14(19)10(2)9-11(3)17(7)13(18)12(16)15(4,5)6/h9,11-12H,8,16H2,1-7H3/b10-9+/t11-,12+/m0/s1
InChIKeyPIGXKLKSZFMCBN-NYXKHXTOSA-N
MW284.40 g/mol
LogP1.72
Rot. Bonds5

About ethyl (E,4S)-4-[[(2S)-2-amino-3,3-dimethylbutanoyl]-methylamino]-2-methylpent-2-enoate

ethyl (E,4S)-4-[[(2S)-2-amino-3,3-dimethylbutanoyl]-methylamino]-2-methylpent-2-enoate (PubChem CID 58822399) has the molecular formula C15H28N2O3 and a molecular weight of 284.40 g/mol. Its IUPAC name is ethyl (E,4S)-4-[[(2S)-2-amino-3,3-dimethylbutanoyl]-methylamino]-2-methylpent-2-enoate.

Molecular Properties

Compound Nameethyl (E,4S)-4-[[(2S)-2-amino-3,3-dimethylbutanoyl]-methylamino]-2-methylpent-2-enoate
PubChem CID58822399
Molecular FormulaC15H28N2O3
Molecular Weight284.40 g/mol
Exact Mass284.21
IUPAC Nameethyl (E,4S)-4-[[(2S)-2-amino-3,3-dimethylbutanoyl]-methylamino]-2-methylpent-2-enoate
SMILESCCOC(=O)/C(C)=C/[C@H](C)N(C)C(=O)[C@@H](N)C(C)(C)C
InChIInChI=1S/C15H28N2O3/c1-8-20-14(19)10(2)9-11(3)17(7)13(18)12(16)15(4,5)6/h9,11-12H,8,16H2,1-7H3/b10-9+/t11-,12+/m0/s1
InChIKeyPIGXKLKSZFMCBN-NYXKHXTOSA-N
XLogP1.72
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 ethyl (E,4S)-4-[[(2S)-2-amino-3,3-dimethylbutanoyl]-methylamino]-2-methylpent-2-enoate?
The IUPAC name of ethyl (E,4S)-4-[[(2S)-2-amino-3,3-dimethylbutanoyl]-methylamino]-2-methylpent-2-enoate (CID 58822399) is ethyl (E,4S)-4-[[(2S)-2-amino-3,3-dimethylbutanoyl]-methylamino]-2-methylpent-2-enoate.
What is the SMILES notation for ethyl (E,4S)-4-[[(2S)-2-amino-3,3-dimethylbutanoyl]-methylamino]-2-methylpent-2-enoate?
The canonical SMILES for ethyl (E,4S)-4-[[(2S)-2-amino-3,3-dimethylbutanoyl]-methylamino]-2-methylpent-2-enoate is CCOC(=O)/C(C)=C/[C@H](C)N(C)C(=O)[C@@H](N)C(C)(C)C.
What is the InChIKey of ethyl (E,4S)-4-[[(2S)-2-amino-3,3-dimethylbutanoyl]-methylamino]-2-methylpent-2-enoate?
The InChIKey is PIGXKLKSZFMCBN-NYXKHXTOSA-N. The full InChI is InChI=1S/C15H28N2O3/c1-8-20-14(19)10(2)9-11(3)17(7)13(18)12(16)15(4,5)6/h9,11-12H,8,16H2,1-7H3/b10-9+/t11-,12+/m0/s1.
What are the key properties of ethyl (E,4S)-4-[[(2S)-2-amino-3,3-dimethylbutanoyl]-methylamino]-2-methylpent-2-enoate?
ethyl (E,4S)-4-[[(2S)-2-amino-3,3-dimethylbutanoyl]-methylamino]-2-methylpent-2-enoate has a molecular weight of 284.40 g/mol, XLogP of 1.72, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,4S)-4-[[(2S)-2-amino-3,3-dimethylbutanoyl]-methylamino]-2-methylpent-2-enoate is sourced from PubChem (CID 58822399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).