methyl 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypropanoyl]amino]acetate

C14H24N2O6 — CID 86671356

IUPACmethyl 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypropanoyl]amino]acetate
SMILESC=CCOC[C@H](NC(=O)OC(C)(C)C)C(=O)NCC(=O)OC
InChIInChI=1S/C14H24N2O6/c1-6-7-21-9-10(12(18)15-8-11(17)20-5)16-13(19)22-14(2,3)4/h6,10H,1,7-9H2,2-5H3,(H,15,18)(H,16,19)/t10-/m0/s1
InChIKeyFLPPSELVBIZVON-JTQLQIEISA-N
MW316.35 g/mol
LogP0.37
Rot. Bonds8

About methyl 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypropanoyl]amino]acetate

methyl 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypropanoyl]amino]acetate (PubChem CID 86671356) has the molecular formula C14H24N2O6 and a molecular weight of 316.35 g/mol. Its IUPAC name is methyl 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypropanoyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypropanoyl]amino]acetate
PubChem CID86671356
Molecular FormulaC14H24N2O6
Molecular Weight316.35 g/mol
Exact Mass316.16
IUPAC Namemethyl 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypropanoyl]amino]acetate
SMILESC=CCOC[C@H](NC(=O)OC(C)(C)C)C(=O)NCC(=O)OC
InChIInChI=1S/C14H24N2O6/c1-6-7-21-9-10(12(18)15-8-11(17)20-5)16-13(19)22-14(2,3)4/h6,10H,1,7-9H2,2-5H3,(H,15,18)(H,16,19)/t10-/m0/s1
InChIKeyFLPPSELVBIZVON-JTQLQIEISA-N
XLogP0.37
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.35
LogP ≤ 50.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypropanoyl]amino]acetate with MolForge

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Related Compounds

(S)-3-Allyloxy-2-tert-butoxycarbonylamino-propionic acid methyl ester
CID 57846413
N-(tert-Butoxycarbonyl)-O-allyl-L-seryl-alpha-aminoisobutyryl-L-valine methyl ester
CID 86671354
(2S)-2-[[(2S)-2-azaniumyl-3-(2-methylprop-2-enoyloxy)propanoyl]amino]-3-(2-methylprop-2-enoyloxy)propanoate
CID 164671299
O-allyl L-seryl glycine methyl ester trifluoroacetate
CID 86671357
prop-2-enyl (2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoate
CID 14259768
allyl (2S,3R)-3-azido-2-((tert-butoxycarbonyl)amino)butanoate
CID 101849716
methyl (2S)-2-[(2-amino-2-methylpropanoyl)-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypropanoyl]amino]-3-methylbutanoate
CID 123258532
[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-oxopropyl] 2-methylprop-2-enoate
CID 164668958
methyl (2S)-2-[[2-(prop-2-enoxycarbonylamino)acetyl]amino]propanoate
CID 164673637
(S)-3-(((Allyloxy)carbonyl)amino)-2-((tert-butoxycarbonyl)amino)propanoic acid
CID 5706348
tert-butyl N-[(2S)-3-hydroxy-1-oxo-1-(prop-2-enylamino)propan-2-yl]carbamate
CID 10610298
(S)-3-(Allyloxy)-2-((tert-butoxycarbonyl)amino)propanoic acid
CID 11032134

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypropanoyl]amino]acetate?
The IUPAC name of methyl 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypropanoyl]amino]acetate (CID 86671356) is methyl 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypropanoyl]amino]acetate.
What is the SMILES notation for methyl 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypropanoyl]amino]acetate?
The canonical SMILES for methyl 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypropanoyl]amino]acetate is C=CCOC[C@H](NC(=O)OC(C)(C)C)C(=O)NCC(=O)OC.
What is the InChIKey of methyl 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypropanoyl]amino]acetate?
The InChIKey is FLPPSELVBIZVON-JTQLQIEISA-N. The full InChI is InChI=1S/C14H24N2O6/c1-6-7-21-9-10(12(18)15-8-11(17)20-5)16-13(19)22-14(2,3)4/h6,10H,1,7-9H2,2-5H3,(H,15,18)(H,16,19)/t10-/m0/s1.
What are the key properties of methyl 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypropanoyl]amino]acetate?
methyl 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypropanoyl]amino]acetate has a molecular weight of 316.35 g/mol, XLogP of 0.37, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypropanoyl]amino]acetate is sourced from PubChem (CID 86671356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).