ethyl (E,4S)-4-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-2,5-dimethylhex-2-enoate

C16H30N2O3 — CID 59721806

IUPACethyl (E,4S)-4-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-2,5-dimethylhex-2-enoate
SMILESCCOC(=O)/C(C)=C/[C@@H](NC(=O)[C@@H](N)C(C)(C)C)C(C)C
InChIInChI=1S/C16H30N2O3/c1-8-21-15(20)11(4)9-12(10(2)3)18-14(19)13(17)16(5,6)7/h9-10,12-13H,8,17H2,1-7H3,(H,18,19)/b11-9+/t12-,13-/m1/s1
InChIKeyXNFGPIXBZZSDCT-FWPSRMAWSA-N
MW298.43 g/mol
LogP2.01
Rot. Bonds6

About ethyl (E,4S)-4-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-2,5-dimethylhex-2-enoate

ethyl (E,4S)-4-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-2,5-dimethylhex-2-enoate (PubChem CID 59721806) has the molecular formula C16H30N2O3 and a molecular weight of 298.43 g/mol. Its IUPAC name is ethyl (E,4S)-4-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-2,5-dimethylhex-2-enoate.

Molecular Properties

Compound Nameethyl (E,4S)-4-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-2,5-dimethylhex-2-enoate
PubChem CID59721806
Molecular FormulaC16H30N2O3
Molecular Weight298.43 g/mol
Exact Mass298.23
IUPAC Nameethyl (E,4S)-4-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-2,5-dimethylhex-2-enoate
SMILESCCOC(=O)/C(C)=C/[C@@H](NC(=O)[C@@H](N)C(C)(C)C)C(C)C
InChIInChI=1S/C16H30N2O3/c1-8-21-15(20)11(4)9-12(10(2)3)18-14(19)13(17)16(5,6)7/h9-10,12-13H,8,17H2,1-7H3,(H,18,19)/b11-9+/t12-,13-/m1/s1
InChIKeyXNFGPIXBZZSDCT-FWPSRMAWSA-N
XLogP2.01
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.43
LogP ≤ 52.01
H-Bond Donors ≤ 52
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]amino]-2,5-dimethylhex-2-enoate?
The IUPAC name of ethyl (E,4S)-4-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-2,5-dimethylhex-2-enoate (CID 59721806) is ethyl (E,4S)-4-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-2,5-dimethylhex-2-enoate.
What is the SMILES notation for ethyl (E,4S)-4-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-2,5-dimethylhex-2-enoate?
The canonical SMILES for ethyl (E,4S)-4-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-2,5-dimethylhex-2-enoate is CCOC(=O)/C(C)=C/[C@@H](NC(=O)[C@@H](N)C(C)(C)C)C(C)C.
What is the InChIKey of ethyl (E,4S)-4-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-2,5-dimethylhex-2-enoate?
The InChIKey is XNFGPIXBZZSDCT-FWPSRMAWSA-N. The full InChI is InChI=1S/C16H30N2O3/c1-8-21-15(20)11(4)9-12(10(2)3)18-14(19)13(17)16(5,6)7/h9-10,12-13H,8,17H2,1-7H3,(H,18,19)/b11-9+/t12-,13-/m1/s1.
What are the key properties of ethyl (E,4S)-4-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-2,5-dimethylhex-2-enoate?
ethyl (E,4S)-4-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-2,5-dimethylhex-2-enoate has a molecular weight of 298.43 g/mol, XLogP of 2.01, 6 rotatable bonds, 2 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]amino]-2,5-dimethylhex-2-enoate is sourced from PubChem (CID 59721806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).