ethyl (E,4S)-2,5-dimethyl-4-[methyl-[2-[(2-methyl-2-phenylpropanoyl)amino]acetyl]amino]hex-2-enoate;2-methylpropane

C27H44N2O4 — CID 159047631

IUPACethyl (E,4S)-2,5-dimethyl-4-[methyl-[2-[(2-methyl-2-phenylpropanoyl)amino]acetyl]amino]hex-2-enoate;2-methylpropane
SMILESCC(C)C.CCOC(=O)/C(C)=C/[C@H](C(C)C)N(C)C(=O)CNC(=O)C(C)(C)c1ccccc1
InChIInChI=1S/C23H34N2O4.C4H10/c1-8-29-21(27)17(4)14-19(16(2)3)25(7)20(26)15-24-22(28)23(5,6)18-12-10-9-11-13-18;1-4(2)3/h9-14,16,19H,8,15H2,1-7H3,(H,24,28);4H,1-3H3/b17-14+;/t19-;/m1./s1
InChIKeyJWVVXZVPBPRXTC-BCGUDBEGSA-N
MW460.66 g/mol
LogP4.74
Rot. Bonds9

About ethyl (E,4S)-2,5-dimethyl-4-[methyl-[2-[(2-methyl-2-phenylpropanoyl)amino]acetyl]amino]hex-2-enoate;2-methylpropane

ethyl (E,4S)-2,5-dimethyl-4-[methyl-[2-[(2-methyl-2-phenylpropanoyl)amino]acetyl]amino]hex-2-enoate;2-methylpropane (PubChem CID 159047631) has the molecular formula C27H44N2O4 and a molecular weight of 460.66 g/mol. Its IUPAC name is ethyl (E,4S)-2,5-dimethyl-4-[methyl-[2-[(2-methyl-2-phenylpropanoyl)amino]acetyl]amino]hex-2-enoate;2-methylpropane.

Molecular Properties

Compound Nameethyl (E,4S)-2,5-dimethyl-4-[methyl-[2-[(2-methyl-2-phenylpropanoyl)amino]acetyl]amino]hex-2-enoate;2-methylpropane
PubChem CID159047631
Molecular FormulaC27H44N2O4
Molecular Weight460.66 g/mol
Exact Mass460.33
IUPAC Nameethyl (E,4S)-2,5-dimethyl-4-[methyl-[2-[(2-methyl-2-phenylpropanoyl)amino]acetyl]amino]hex-2-enoate;2-methylpropane
SMILESCC(C)C.CCOC(=O)/C(C)=C/[C@H](C(C)C)N(C)C(=O)CNC(=O)C(C)(C)c1ccccc1
InChIInChI=1S/C23H34N2O4.C4H10/c1-8-29-21(27)17(4)14-19(16(2)3)25(7)20(26)15-24-22(28)23(5,6)18-12-10-9-11-13-18;1-4(2)3/h9-14,16,19H,8,15H2,1-7H3,(H,24,28);4H,1-3H3/b17-14+;/t19-;/m1./s1
InChIKeyJWVVXZVPBPRXTC-BCGUDBEGSA-N
XLogP4.74
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.66
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl (E,4S)-2,5-dimethyl-4-[methyl-[2-[(2-methyl-2-phenylpropanoyl)amino]acetyl]amino]hex-2-enoate;2-methylpropane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (E,4S)-4-[[2-(2,2-diethylbutanoylamino)acetyl]-methylamino]-2,5-dimethylhex-2-enoate
CID 160624218
ethyl (4S)-2,5-dimethyl-4-[methyl-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]amino]hex-2-enoate
CID 123535941
ethyl (4S)-4-[[2-[[(tert-butylamino)-methylcarbamoyl]amino]acetyl]-methylamino]-2,5-dimethylhex-2-enoate
CID 123488241
ethyl (E)-2,5-dimethyl-4-[methyl-[3-methyl-2-[[2-(methylamino)-2-phenylbutanoyl]amino]butanoyl]amino]hex-2-enoate
CID 21031911
ethyl (E,4S)-4-[[2-[[(2S)-2-ethyl-3-methyl-3-phenylbutanoyl]amino]acetyl]-methylamino]-2-methylpent-2-enoate;2-methylpropane
CID 157242710
ethyl (4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate
CID 91259700
ethyl (4R)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate
CID 90999830
(E)-4-[[2-[[(2R)-2-ethyl-3-methyl-3-phenylbutanoyl]amino]acetyl]-methylamino]-2,5-dimethylhex-2-enoic acid;2-methylpropane
CID 162004022
ethyl (4S)-4-[[(2S)-2-[[(2R)-2-methoxy-3-methyl-3-phenylbutanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate
CID 91299846
ethyl (E,4S)-4-[[2-[(1-benzylpiperidine-2-carbonyl)amino]acetyl]-methylamino]-2,5-dimethylhex-2-enoate;2-methylpropane
CID 159005859
ethyl (4S)-4-[[(2S)-3-(4-methoxyphenyl)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate
CID 91435201
ethyl (E)-4-[(2-amino-3,3-dimethylbutanoyl)-methylamino]-2,5-dimethylhex-2-enoate
CID 21031981

Frequently Asked Questions

What is the IUPAC name of ethyl (E,4S)-2,5-dimethyl-4-[methyl-[2-[(2-methyl-2-phenylpropanoyl)amino]acetyl]amino]hex-2-enoate;2-methylpropane?
The IUPAC name of ethyl (E,4S)-2,5-dimethyl-4-[methyl-[2-[(2-methyl-2-phenylpropanoyl)amino]acetyl]amino]hex-2-enoate;2-methylpropane (CID 159047631) is ethyl (E,4S)-2,5-dimethyl-4-[methyl-[2-[(2-methyl-2-phenylpropanoyl)amino]acetyl]amino]hex-2-enoate;2-methylpropane.
What is the SMILES notation for ethyl (E,4S)-2,5-dimethyl-4-[methyl-[2-[(2-methyl-2-phenylpropanoyl)amino]acetyl]amino]hex-2-enoate;2-methylpropane?
The canonical SMILES for ethyl (E,4S)-2,5-dimethyl-4-[methyl-[2-[(2-methyl-2-phenylpropanoyl)amino]acetyl]amino]hex-2-enoate;2-methylpropane is CC(C)C.CCOC(=O)/C(C)=C/[C@H](C(C)C)N(C)C(=O)CNC(=O)C(C)(C)c1ccccc1.
What is the InChIKey of ethyl (E,4S)-2,5-dimethyl-4-[methyl-[2-[(2-methyl-2-phenylpropanoyl)amino]acetyl]amino]hex-2-enoate;2-methylpropane?
The InChIKey is JWVVXZVPBPRXTC-BCGUDBEGSA-N. The full InChI is InChI=1S/C23H34N2O4.C4H10/c1-8-29-21(27)17(4)14-19(16(2)3)25(7)20(26)15-24-22(28)23(5,6)18-12-10-9-11-13-18;1-4(2)3/h9-14,16,19H,8,15H2,1-7H3,(H,24,28);4H,1-3H3/b17-14+;/t19-;/m1./s1.
What are the key properties of ethyl (E,4S)-2,5-dimethyl-4-[methyl-[2-[(2-methyl-2-phenylpropanoyl)amino]acetyl]amino]hex-2-enoate;2-methylpropane?
ethyl (E,4S)-2,5-dimethyl-4-[methyl-[2-[(2-methyl-2-phenylpropanoyl)amino]acetyl]amino]hex-2-enoate;2-methylpropane has a molecular weight of 460.66 g/mol, XLogP of 4.74, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,4S)-2,5-dimethyl-4-[methyl-[2-[(2-methyl-2-phenylpropanoyl)amino]acetyl]amino]hex-2-enoate;2-methylpropane is sourced from PubChem (CID 159047631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).