methyl (4S)-4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]hex-5-enoate

C17H29NO6 — CID 102392624

IUPACmethyl (4S)-4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]hex-5-enoate
SMILESC=C[C@H](CCC(=O)OC)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C17H29NO6/c1-9-12(10-11-13(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-/m1/s1
InChIKeyCQJCRGHFMVOUEG-GFCCVEGCSA-N
MW343.42 g/mol
LogP3.67
Rot. Bonds5

About methyl (4S)-4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]hex-5-enoate

methyl (4S)-4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]hex-5-enoate (PubChem CID 102392624) has the molecular formula C17H29NO6 and a molecular weight of 343.42 g/mol. Its IUPAC name is methyl (4S)-4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]hex-5-enoate.

Molecular Properties

Compound Namemethyl (4S)-4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]hex-5-enoate
PubChem CID102392624
Molecular FormulaC17H29NO6
Molecular Weight343.42 g/mol
Exact Mass343.20
IUPAC Namemethyl (4S)-4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]hex-5-enoate
SMILESC=C[C@H](CCC(=O)OC)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C17H29NO6/c1-9-12(10-11-13(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-/m1/s1
InChIKeyCQJCRGHFMVOUEG-GFCCVEGCSA-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 ≤ 500343.42
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'}

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Frequently Asked Questions

What is the IUPAC name of methyl (4S)-4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]hex-5-enoate?
The IUPAC name of methyl (4S)-4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]hex-5-enoate (CID 102392624) is methyl (4S)-4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]hex-5-enoate.
What is the SMILES notation for methyl (4S)-4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]hex-5-enoate?
The canonical SMILES for methyl (4S)-4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]hex-5-enoate is C=C[C@H](CCC(=O)OC)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of methyl (4S)-4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]hex-5-enoate?
The InChIKey is CQJCRGHFMVOUEG-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H29NO6/c1-9-12(10-11-13(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-/m1/s1.
What are the key properties of methyl (4S)-4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]hex-5-enoate?
methyl (4S)-4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]hex-5-enoate has a molecular weight of 343.42 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 (4S)-4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]hex-5-enoate is sourced from PubChem (CID 102392624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).