ethyl (4S)-4-[[2-[[(tert-butylamino)-methylcarbamoyl]amino]acetyl]-methylamino]-2,5-dimethylhex-2-enoate

C19H36N4O4 — CID 123488241

IUPACethyl (4S)-4-[[2-[[(tert-butylamino)-methylcarbamoyl]amino]acetyl]-methylamino]-2,5-dimethylhex-2-enoate
SMILESCCOC(=O)C(C)=C[C@H](C(C)C)N(C)C(=O)CNC(=O)N(C)NC(C)(C)C
InChIInChI=1S/C19H36N4O4/c1-10-27-17(25)14(4)11-15(13(2)3)22(8)16(24)12-20-18(26)23(9)21-19(5,6)7/h11,13,15,21H,10,12H2,1-9H3,(H,20,26)/t15-/m1/s1
InChIKeyFWCLRSBDKCKJPV-OAHLLOKOSA-N
MW384.52 g/mol
LogP1.92
Rot. Bonds8

About ethyl (4S)-4-[[2-[[(tert-butylamino)-methylcarbamoyl]amino]acetyl]-methylamino]-2,5-dimethylhex-2-enoate

ethyl (4S)-4-[[2-[[(tert-butylamino)-methylcarbamoyl]amino]acetyl]-methylamino]-2,5-dimethylhex-2-enoate (PubChem CID 123488241) has the molecular formula C19H36N4O4 and a molecular weight of 384.52 g/mol. Its IUPAC name is ethyl (4S)-4-[[2-[[(tert-butylamino)-methylcarbamoyl]amino]acetyl]-methylamino]-2,5-dimethylhex-2-enoate.

Molecular Properties

Compound Nameethyl (4S)-4-[[2-[[(tert-butylamino)-methylcarbamoyl]amino]acetyl]-methylamino]-2,5-dimethylhex-2-enoate
PubChem CID123488241
Molecular FormulaC19H36N4O4
Molecular Weight384.52 g/mol
Exact Mass384.27
IUPAC Nameethyl (4S)-4-[[2-[[(tert-butylamino)-methylcarbamoyl]amino]acetyl]-methylamino]-2,5-dimethylhex-2-enoate
SMILESCCOC(=O)C(C)=C[C@H](C(C)C)N(C)C(=O)CNC(=O)N(C)NC(C)(C)C
InChIInChI=1S/C19H36N4O4/c1-10-27-17(25)14(4)11-15(13(2)3)22(8)16(24)12-20-18(26)23(9)21-19(5,6)7/h11,13,15,21H,10,12H2,1-9H3,(H,20,26)/t15-/m1/s1
InChIKeyFWCLRSBDKCKJPV-OAHLLOKOSA-N
XLogP1.92
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.52
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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-[[1-(dimethylamino)cyclohexanecarbonyl]amino]acetyl]-methylamino]-2,5-dimethylhex-2-enoate
CID 123761133
ethyl (E,4S)-4-[[2-[[1-(dimethylamino)cyclohexanecarbonyl]amino]acetyl]-methylamino]-2,5-dimethylhex-2-enoate
CID 71099113
ethyl (E,4S)-2,5-dimethyl-4-[methyl-[2-[(2-methyl-2-phenylpropanoyl)amino]acetyl]amino]hex-2-enoate;2-methylpropane
CID 159047631
ethyl (E,4S)-2,5-dimethyl-4-[methyl-[2-(piperidine-4-carbonylamino)acetyl]amino]hex-2-enoate
CID 71099072
ethyl (E)-4-[(2-amino-3,3-dimethylbutanoyl)-methylamino]-2,5-dimethylhex-2-enoate
CID 21031981
ethyl (E)-4-(dimethylamino)-2,5-dimethylhex-2-enoate
CID 88573956
ethyl (4S)-4-[[(2R)-2-formamido-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate
CID 123230146
ethyl (E,4S)-4-[(2-amino-3-methylbutanoyl)-methylamino]-2,5-dimethylhex-2-enoate
CID 58650531
ethyl (E,4S)-4-[[(E,2R,5R)-6,6-dimethyl-5-(methylamino)-2-propan-2-ylhept-3-enoyl]-methylamino]-2,5-dimethylhex-2-enoate
CID 58650324
ethyl (E,4S)-4-[[(E,2S,5R)-5-ethyl-6,6-dimethyl-2-propan-2-ylhept-3-enoyl]-methylamino]-2,5-dimethylhex-2-enoate
CID 161295777

Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-4-[[2-[[(tert-butylamino)-methylcarbamoyl]amino]acetyl]-methylamino]-2,5-dimethylhex-2-enoate?
The IUPAC name of ethyl (4S)-4-[[2-[[(tert-butylamino)-methylcarbamoyl]amino]acetyl]-methylamino]-2,5-dimethylhex-2-enoate (CID 123488241) is ethyl (4S)-4-[[2-[[(tert-butylamino)-methylcarbamoyl]amino]acetyl]-methylamino]-2,5-dimethylhex-2-enoate.
What is the SMILES notation for ethyl (4S)-4-[[2-[[(tert-butylamino)-methylcarbamoyl]amino]acetyl]-methylamino]-2,5-dimethylhex-2-enoate?
The canonical SMILES for ethyl (4S)-4-[[2-[[(tert-butylamino)-methylcarbamoyl]amino]acetyl]-methylamino]-2,5-dimethylhex-2-enoate is CCOC(=O)C(C)=C[C@H](C(C)C)N(C)C(=O)CNC(=O)N(C)NC(C)(C)C.
What is the InChIKey of ethyl (4S)-4-[[2-[[(tert-butylamino)-methylcarbamoyl]amino]acetyl]-methylamino]-2,5-dimethylhex-2-enoate?
The InChIKey is FWCLRSBDKCKJPV-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H36N4O4/c1-10-27-17(25)14(4)11-15(13(2)3)22(8)16(24)12-20-18(26)23(9)21-19(5,6)7/h11,13,15,21H,10,12H2,1-9H3,(H,20,26)/t15-/m1/s1.
What are the key properties of ethyl (4S)-4-[[2-[[(tert-butylamino)-methylcarbamoyl]amino]acetyl]-methylamino]-2,5-dimethylhex-2-enoate?
ethyl (4S)-4-[[2-[[(tert-butylamino)-methylcarbamoyl]amino]acetyl]-methylamino]-2,5-dimethylhex-2-enoate has a molecular weight of 384.52 g/mol, XLogP of 1.92, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S)-4-[[2-[[(tert-butylamino)-methylcarbamoyl]amino]acetyl]-methylamino]-2,5-dimethylhex-2-enoate is sourced from PubChem (CID 123488241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).