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

C15H28N2O3 — CID 91058905

IUPACethyl (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/t11-,12+/m0/s1
InChIKeyPIGXKLKSZFMCBN-NWDGAFQWSA-N
MW284.40 g/mol
LogP1.72
Rot. Bonds5

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

ethyl (4S)-4-[[(2S)-2-amino-3,3-dimethylbutanoyl]-methylamino]-2-methylpent-2-enoate (PubChem CID 91058905) has the molecular formula C15H28N2O3 and a molecular weight of 284.40 g/mol. Its IUPAC name is ethyl (4S)-4-[[(2S)-2-amino-3,3-dimethylbutanoyl]-methylamino]-2-methylpent-2-enoate.

Molecular Properties

Compound Nameethyl (4S)-4-[[(2S)-2-amino-3,3-dimethylbutanoyl]-methylamino]-2-methylpent-2-enoate
PubChem CID91058905
Molecular FormulaC15H28N2O3
Molecular Weight284.40 g/mol
Exact Mass284.21
IUPAC Nameethyl (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/t11-,12+/m0/s1
InChIKeyPIGXKLKSZFMCBN-NWDGAFQWSA-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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Related Compounds

ethyl (E,4S)-4-[[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate
CID 58649885
ethyl (E,4S)-4-[[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate
CID 58822375
ethyl (4S)-4-[[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate
CID 90718903
ethyl (4S)-4-[[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate
CID 91559449
ethyl (E)-5,5-dimethyl-6-oxo-6-(propan-2-ylamino)hex-2-enoate
CID 146168828
ethyl (E)-4-[[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate
CID 21032053
2-(E)-Heptenoic acid, (4S)-4-[((R)-alanyl)amino]-6-methyl-, ethyl ester
CID 5364159
Ethyl (2E)-4-[(2-aminopropanoyl)amino]-6-methyl-2-heptenoate
CID 91692174
2-Hexenoic acid, 4-[[(2S)-2-[[(1,1-dimethylethoxy)carbonyl]amino]-3,3-dimethyl-1-oxobutyl]methylamino]-2,5-dimethyl-, ethyl ester, (2E,4S)-
CID 10938542
ethyl (2E,4S)-2,5-dimethyl-4-[methyl(3-methyl-L-valyl)amino]hex-2-enoate
CID 11120545
methyl (E)-2-methyl-4-[methyl-[2-(methylamino)propanoyl]amino]pent-2-enoate
CID 20689231
ethyl (E)-4-[[2-[[2-ethyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate
CID 21031938

Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-4-[[(2S)-2-amino-3,3-dimethylbutanoyl]-methylamino]-2-methylpent-2-enoate?
The IUPAC name of ethyl (4S)-4-[[(2S)-2-amino-3,3-dimethylbutanoyl]-methylamino]-2-methylpent-2-enoate (CID 91058905) is ethyl (4S)-4-[[(2S)-2-amino-3,3-dimethylbutanoyl]-methylamino]-2-methylpent-2-enoate.
What is the SMILES notation for ethyl (4S)-4-[[(2S)-2-amino-3,3-dimethylbutanoyl]-methylamino]-2-methylpent-2-enoate?
The canonical SMILES for ethyl (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 (4S)-4-[[(2S)-2-amino-3,3-dimethylbutanoyl]-methylamino]-2-methylpent-2-enoate?
The InChIKey is PIGXKLKSZFMCBN-NWDGAFQWSA-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/t11-,12+/m0/s1.
What are the key properties of ethyl (4S)-4-[[(2S)-2-amino-3,3-dimethylbutanoyl]-methylamino]-2-methylpent-2-enoate?
ethyl (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 (4S)-4-[[(2S)-2-amino-3,3-dimethylbutanoyl]-methylamino]-2-methylpent-2-enoate is sourced from PubChem (CID 91058905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).