[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-oxopropyl] 2-methylprop-2-enoate

C18H30N2O7 — CID 164668958

IUPAC[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-oxopropyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC[C@H](NC(=O)CNC(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C18H30N2O7/c1-11(2)14(22)25-10-12(15(23)26-17(3,4)5)20-13(21)9-19-16(24)27-18(6,7)8/h12H,1,9-10H2,2-8H3,(H,19,24)(H,20,21)/t12-/m0/s1
InChIKeyFQNMWLIIVYDNPQ-LBPRGKRZSA-N
MW386.45 g/mol
LogP1.46
Rot. Bonds7

About [(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-oxopropyl] 2-methylprop-2-enoate

[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-oxopropyl] 2-methylprop-2-enoate (PubChem CID 164668958) has the molecular formula C18H30N2O7 and a molecular weight of 386.45 g/mol. Its IUPAC name is [(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-oxopropyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-oxopropyl] 2-methylprop-2-enoate
PubChem CID164668958
Molecular FormulaC18H30N2O7
Molecular Weight386.45 g/mol
Exact Mass386.21
IUPAC Name[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-oxopropyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC[C@H](NC(=O)CNC(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C18H30N2O7/c1-11(2)14(22)25-10-12(15(23)26-17(3,4)5)20-13(21)9-19-16(24)27-18(6,7)8/h12H,1,9-10H2,2-8H3,(H,19,24)(H,20,21)/t12-/m0/s1
InChIKeyFQNMWLIIVYDNPQ-LBPRGKRZSA-N
XLogP1.46
TPSA120.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-oxopropyl] 2-methylprop-2-enoate 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

(S)-3-Allyloxy-2-tert-butoxycarbonylamino-propionic acid methyl ester
CID 57846413
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-methylprop-2-enoyloxy)propanoic acid
CID 139777494
(2S)-2-[[(2S)-2-azaniumyl-3-(2-methylprop-2-enoyloxy)propanoyl]amino]-3-(2-methylprop-2-enoyloxy)propanoate
CID 164671299
[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(2-methylprop-2-enoylamino)hexanoyl]amino]-3-oxopropyl] 2-methylprop-2-enoate
CID 164668955
(2S)-2-[[2-[[(2S)-2-azaniumyl-3-(2-methylprop-2-enoyloxy)propanoyl]amino]acetyl]amino]-3-(2-methylprop-2-enoyloxy)propanoate
CID 164671312
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypropanoate
CID 11780217
[3-[[1-[2-(Dimethylamino)ethoxy]-1-oxopropan-2-yl]amino]-3-oxopropyl] 2-methylprop-2-enoate
CID 20659230
2-[[3-[2-(Diethylamino)ethoxy]-3-oxopropoxy]carbonylamino]ethyl 2-methylprop-2-enoate
CID 20659269
Methyl 2-{[(tert-butoxy)carbonyl]amino}-3-(prop-2-en-1-yloxy)propanoate
CID 53364070
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-methylprop-2-enoxy)propanoic acid
CID 58625971
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypropanoate
CID 60037152
2-[(2-Methylpropan-2-yl)oxycarbonylamino]-3-(2-methylprop-2-enoxy)propanoic acid
CID 76842143

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-oxopropyl] 2-methylprop-2-enoate?
The IUPAC name of [(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-oxopropyl] 2-methylprop-2-enoate (CID 164668958) is [(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-oxopropyl] 2-methylprop-2-enoate.
What is the SMILES notation for [(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-oxopropyl] 2-methylprop-2-enoate?
The canonical SMILES for [(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-oxopropyl] 2-methylprop-2-enoate is C=C(C)C(=O)OC[C@H](NC(=O)CNC(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of [(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-oxopropyl] 2-methylprop-2-enoate?
The InChIKey is FQNMWLIIVYDNPQ-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H30N2O7/c1-11(2)14(22)25-10-12(15(23)26-17(3,4)5)20-13(21)9-19-16(24)27-18(6,7)8/h12H,1,9-10H2,2-8H3,(H,19,24)(H,20,21)/t12-/m0/s1.
What are the key properties of [(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-oxopropyl] 2-methylprop-2-enoate?
[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-oxopropyl] 2-methylprop-2-enoate has a molecular weight of 386.45 g/mol, XLogP of 1.46, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-oxopropyl] 2-methylprop-2-enoate is sourced from PubChem (CID 164668958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).