ethyl 2-[[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoyl]-(2-methylprop-2-enyl)amino]acetate

C19H32N2O5 — CID 11222411

IUPACethyl 2-[[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoyl]-(2-methylprop-2-enyl)amino]acetate
SMILESC=CC[C@@H](CC(=O)N(CC(=C)C)CC(=O)OCC)NC(=O)OC(C)(C)C
InChIInChI=1S/C19H32N2O5/c1-8-10-15(20-18(24)26-19(5,6)7)11-16(22)21(12-14(3)4)13-17(23)25-9-2/h8,15H,1,3,9-13H2,2,4-7H3,(H,20,24)/t15-/m0/s1
InChIKeyRRBPWALRSMREPJ-HNNXBMFYSA-N
MW368.47 g/mol
LogP2.81
Rot. Bonds10

About ethyl 2-[[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoyl]-(2-methylprop-2-enyl)amino]acetate

ethyl 2-[[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoyl]-(2-methylprop-2-enyl)amino]acetate (PubChem CID 11222411) has the molecular formula C19H32N2O5 and a molecular weight of 368.47 g/mol. Its IUPAC name is ethyl 2-[[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoyl]-(2-methylprop-2-enyl)amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoyl]-(2-methylprop-2-enyl)amino]acetate
PubChem CID11222411
Molecular FormulaC19H32N2O5
Molecular Weight368.47 g/mol
Exact Mass368.23
IUPAC Nameethyl 2-[[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoyl]-(2-methylprop-2-enyl)amino]acetate
SMILESC=CC[C@@H](CC(=O)N(CC(=C)C)CC(=O)OCC)NC(=O)OC(C)(C)C
InChIInChI=1S/C19H32N2O5/c1-8-10-15(20-18(24)26-19(5,6)7)11-16(22)21(12-14(3)4)13-17(23)25-9-2/h8,15H,1,3,9-13H2,2,4-7H3,(H,20,24)/t15-/m0/s1
InChIKeyRRBPWALRSMREPJ-HNNXBMFYSA-N
XLogP2.81
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.47
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 2-[[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoyl]-(2-methylprop-2-enyl)amino]acetate with MolForge

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Related Compounds

3-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoic acid
CID 53397925
ethyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate
CID 95898092
tert-butyl N-[(3R)-1-(dimethylamino)-1-oxohept-6-en-3-yl]carbamate
CID 95898119
tert-butyl 3-[bis(2-ethoxy-2-oxoethyl)amino]-3-oxopropanoate
CID 142661565
ethyl (2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate
CID 140795894
ethyl 4,4-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 59184562
ethyl (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 157026850
ethyl (2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl]amino]propanoate
CID 54393368
ethyl (2R)-3-but-3-enylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 102416479
4-[(2-ethoxy-2-oxoethyl)-methylamino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
CID 19082791
ethyl 2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-prop-2-enylamino]acetate
CID 78979164
ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-methylsulfonylpent-4-enoate
CID 91335584

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoyl]-(2-methylprop-2-enyl)amino]acetate?
The IUPAC name of ethyl 2-[[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoyl]-(2-methylprop-2-enyl)amino]acetate (CID 11222411) is ethyl 2-[[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoyl]-(2-methylprop-2-enyl)amino]acetate.
What is the SMILES notation for ethyl 2-[[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoyl]-(2-methylprop-2-enyl)amino]acetate?
The canonical SMILES for ethyl 2-[[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoyl]-(2-methylprop-2-enyl)amino]acetate is C=CC[C@@H](CC(=O)N(CC(=C)C)CC(=O)OCC)NC(=O)OC(C)(C)C.
What is the InChIKey of ethyl 2-[[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoyl]-(2-methylprop-2-enyl)amino]acetate?
The InChIKey is RRBPWALRSMREPJ-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H32N2O5/c1-8-10-15(20-18(24)26-19(5,6)7)11-16(22)21(12-14(3)4)13-17(23)25-9-2/h8,15H,1,3,9-13H2,2,4-7H3,(H,20,24)/t15-/m0/s1.
What are the key properties of ethyl 2-[[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoyl]-(2-methylprop-2-enyl)amino]acetate?
ethyl 2-[[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoyl]-(2-methylprop-2-enyl)amino]acetate has a molecular weight of 368.47 g/mol, XLogP of 2.81, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoyl]-(2-methylprop-2-enyl)amino]acetate is sourced from PubChem (CID 11222411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).