methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6,6-dideuterio(613C)hex-5-enoate

C17H29NO6 — CID 10807540

IUPACmethyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6,6-dideuterio(613C)hex-5-enoate
SMILES[2H][13C]([2H])=CCC[C@@H](C(=O)OC)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C17H29NO6/c1-9-10-11-12(13(19)22-8)18(14(20)23-16(2,3)4)15(21)24-17(5,6)7/h9,12H,1,10-11H2,2-8H3/t12-/m0/s1/i1+1D2
InChIKeyDPBYLQXWBQOOBA-OHHDQSLPSA-N
MW346.42 g/mol
LogP3.67
Rot. Bonds5

About methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6,6-dideuterio(613C)hex-5-enoate

methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6,6-dideuterio(613C)hex-5-enoate (PubChem CID 10807540) has the molecular formula C17H29NO6 and a molecular weight of 346.42 g/mol. Its IUPAC name is methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6,6-dideuterio(613C)hex-5-enoate.

Molecular Properties

Compound Namemethyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6,6-dideuterio(613C)hex-5-enoate
PubChem CID10807540
Molecular FormulaC17H29NO6
Molecular Weight346.42 g/mol
Exact Mass346.22
IUPAC Namemethyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6,6-dideuterio(613C)hex-5-enoate
SMILES[2H][13C]([2H])=CCC[C@@H](C(=O)OC)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C17H29NO6/c1-9-10-11-12(13(19)22-8)18(14(20)23-16(2,3)4)15(21)24-17(5,6)7/h9,12H,1,10-11H2,2-8H3/t12-/m0/s1/i1+1D2
InChIKeyDPBYLQXWBQOOBA-OHHDQSLPSA-N
XLogP3.67
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.42
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6,6-dideuterio(613C)hex-5-enoate 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 methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6,6-dideuterio(613C)hex-5-enoate?
The IUPAC name of methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6,6-dideuterio(613C)hex-5-enoate (CID 10807540) is methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6,6-dideuterio(613C)hex-5-enoate.
What is the SMILES notation for methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6,6-dideuterio(613C)hex-5-enoate?
The canonical SMILES for methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6,6-dideuterio(613C)hex-5-enoate is [2H][13C]([2H])=CCC[C@@H](C(=O)OC)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6,6-dideuterio(613C)hex-5-enoate?
The InChIKey is DPBYLQXWBQOOBA-OHHDQSLPSA-N. The full InChI is InChI=1S/C17H29NO6/c1-9-10-11-12(13(19)22-8)18(14(20)23-16(2,3)4)15(21)24-17(5,6)7/h9,12H,1,10-11H2,2-8H3/t12-/m0/s1/i1+1D2.
What are the key properties of methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6,6-dideuterio(613C)hex-5-enoate?
methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6,6-dideuterio(613C)hex-5-enoate has a molecular weight of 346.42 g/mol, XLogP of 3.67, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6,6-dideuterio(613C)hex-5-enoate is sourced from PubChem (CID 10807540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).