ethyl 2-[methyl-[2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]prop-2-enoyl]amino]acetate

C16H27N3O6 — CID 53259141

IUPACethyl 2-[methyl-[2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]prop-2-enoyl]amino]acetate
SMILESC=C(NC(=O)[C@@H](C)NC(=O)OC(C)(C)C)C(=O)N(C)CC(=O)OCC
InChIInChI=1S/C16H27N3O6/c1-8-24-12(20)9-19(7)14(22)11(3)17-13(21)10(2)18-15(23)25-16(4,5)6/h10H,3,8-9H2,1-2,4-7H3,(H,17,21)(H,18,23)/t10-/m1/s1
InChIKeyLMBLNRRDTQMLRS-SNVBAGLBSA-N
MW357.41 g/mol
LogP0.55
Rot. Bonds7

About ethyl 2-[methyl-[2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]prop-2-enoyl]amino]acetate

ethyl 2-[methyl-[2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]prop-2-enoyl]amino]acetate (PubChem CID 53259141) has the molecular formula C16H27N3O6 and a molecular weight of 357.41 g/mol. Its IUPAC name is ethyl 2-[methyl-[2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]prop-2-enoyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[methyl-[2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]prop-2-enoyl]amino]acetate
PubChem CID53259141
Molecular FormulaC16H27N3O6
Molecular Weight357.41 g/mol
Exact Mass357.19
IUPAC Nameethyl 2-[methyl-[2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]prop-2-enoyl]amino]acetate
SMILESC=C(NC(=O)[C@@H](C)NC(=O)OC(C)(C)C)C(=O)N(C)CC(=O)OCC
InChIInChI=1S/C16H27N3O6/c1-8-24-12(20)9-19(7)14(22)11(3)17-13(21)10(2)18-15(23)25-16(4,5)6/h10H,3,8-9H2,1-2,4-7H3,(H,17,21)(H,18,23)/t10-/m1/s1
InChIKeyLMBLNRRDTQMLRS-SNVBAGLBSA-N
XLogP0.55
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 2-[methyl-[2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]prop-2-enoyl]amino]acetate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[methyl-[2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]prop-2-enoyl]amino]acetate?
The IUPAC name of ethyl 2-[methyl-[2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]prop-2-enoyl]amino]acetate (CID 53259141) is ethyl 2-[methyl-[2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]prop-2-enoyl]amino]acetate.
What is the SMILES notation for ethyl 2-[methyl-[2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]prop-2-enoyl]amino]acetate?
The canonical SMILES for ethyl 2-[methyl-[2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]prop-2-enoyl]amino]acetate is C=C(NC(=O)[C@@H](C)NC(=O)OC(C)(C)C)C(=O)N(C)CC(=O)OCC.
What is the InChIKey of ethyl 2-[methyl-[2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]prop-2-enoyl]amino]acetate?
The InChIKey is LMBLNRRDTQMLRS-SNVBAGLBSA-N. The full InChI is InChI=1S/C16H27N3O6/c1-8-24-12(20)9-19(7)14(22)11(3)17-13(21)10(2)18-15(23)25-16(4,5)6/h10H,3,8-9H2,1-2,4-7H3,(H,17,21)(H,18,23)/t10-/m1/s1.
What are the key properties of ethyl 2-[methyl-[2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]prop-2-enoyl]amino]acetate?
ethyl 2-[methyl-[2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]prop-2-enoyl]amino]acetate has a molecular weight of 357.41 g/mol, XLogP of 0.55, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[methyl-[2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]prop-2-enoyl]amino]acetate is sourced from PubChem (CID 53259141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).