methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-oxohexanoate

C17H29NO7 — CID 11473847

IUPACmethyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-oxohexanoate
SMILESCOC(=O)[C@H](CCCC=O)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C17H29NO7/c1-16(2,3)24-14(21)18(15(22)25-17(4,5)6)12(13(20)23-7)10-8-9-11-19/h11-12H,8-10H2,1-7H3/t12-/m0/s1
InChIKeyAOYWWXNISBCHHB-LBPRGKRZSA-N
MW359.42 g/mol
LogP3.07
Rot. Bonds6

About methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-oxohexanoate

methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-oxohexanoate (PubChem CID 11473847) has the molecular formula C17H29NO7 and a molecular weight of 359.42 g/mol. Its IUPAC name is methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-oxohexanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-oxohexanoate
PubChem CID11473847
Molecular FormulaC17H29NO7
Molecular Weight359.42 g/mol
Exact Mass359.19
IUPAC Namemethyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-oxohexanoate
SMILESCOC(=O)[C@H](CCCC=O)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C17H29NO7/c1-16(2,3)24-14(21)18(15(22)25-17(4,5)6)12(13(20)23-7)10-8-9-11-19/h11-12H,8-10H2,1-7H3/t12-/m0/s1
InChIKeyAOYWWXNISBCHHB-LBPRGKRZSA-N
XLogP3.07
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.42
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-oxohexanoate?
The IUPAC name of methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-oxohexanoate (CID 11473847) is methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-oxohexanoate.
What is the SMILES notation for methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-oxohexanoate?
The canonical SMILES for methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-oxohexanoate is COC(=O)[C@H](CCCC=O)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-oxohexanoate?
The InChIKey is AOYWWXNISBCHHB-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H29NO7/c1-16(2,3)24-14(21)18(15(22)25-17(4,5)6)12(13(20)23-7)10-8-9-11-19/h11-12H,8-10H2,1-7H3/t12-/m0/s1.
What are the key properties of methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-oxohexanoate?
methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-oxohexanoate has a molecular weight of 359.42 g/mol, XLogP of 3.07, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-oxohexanoate is sourced from PubChem (CID 11473847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).