methyl 5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-oxoheptanoate

C18H31NO7 — CID 87471363

IUPACmethyl 5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-oxoheptanoate
SMILESCOC(=O)CCCC(C(C)=O)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C18H31NO7/c1-12(20)13(10-9-11-14(21)24-8)19(15(22)25-17(2,3)4)16(23)26-18(5,6)7/h13H,9-11H2,1-8H3
InChIKeyTYTOGMARNQBLKT-UHFFFAOYSA-N
MW373.45 g/mol
LogP3.46
Rot. Bonds6

About methyl 5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-oxoheptanoate

methyl 5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-oxoheptanoate (PubChem CID 87471363) has the molecular formula C18H31NO7 and a molecular weight of 373.45 g/mol. Its IUPAC name is methyl 5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-oxoheptanoate.

Molecular Properties

Compound Namemethyl 5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-oxoheptanoate
PubChem CID87471363
Molecular FormulaC18H31NO7
Molecular Weight373.45 g/mol
Exact Mass373.21
IUPAC Namemethyl 5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-oxoheptanoate
SMILESCOC(=O)CCCC(C(C)=O)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C18H31NO7/c1-12(20)13(10-9-11-14(21)24-8)19(15(22)25-17(2,3)4)16(23)26-18(5,6)7/h13H,9-11H2,1-8H3
InChIKeyTYTOGMARNQBLKT-UHFFFAOYSA-N
XLogP3.46
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl (4S)-4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxohexanoate
CID 89252722
5-O-methyl 1-O-prop-2-enyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanedioate
CID 89422559
2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-hydroxypentanoic acid
CID 137499743
4-O-tert-butyl 1-O-methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butanedioate
CID 11761243
1-O-tert-butyl 7-O-methyl (3R)-3-hydroxyheptanedioate
CID 10879405
tert-butyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-iodopentanoate
CID 134884144
methyl 5-acetyldecanoate
CID 101282210
8-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]-8-oxooctanoic acid
CID 75305243
methyl 8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]octanoate
CID 139703112
methyl 3-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]propanoate
CID 141040791
12-O-tert-butyl 1-O-methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]dodec-4-enedioate
CID 123683723
methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylsulfanylbutanoate
CID 101154682

Frequently Asked Questions

What is the IUPAC name of methyl 5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-oxoheptanoate?
The IUPAC name of methyl 5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-oxoheptanoate (CID 87471363) is methyl 5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-oxoheptanoate.
What is the SMILES notation for methyl 5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-oxoheptanoate?
The canonical SMILES for methyl 5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-oxoheptanoate is COC(=O)CCCC(C(C)=O)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of methyl 5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-oxoheptanoate?
The InChIKey is TYTOGMARNQBLKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31NO7/c1-12(20)13(10-9-11-14(21)24-8)19(15(22)25-17(2,3)4)16(23)26-18(5,6)7/h13H,9-11H2,1-8H3.
What are the key properties of methyl 5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-oxoheptanoate?
methyl 5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-oxoheptanoate has a molecular weight of 373.45 g/mol, XLogP of 3.46, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-oxoheptanoate is sourced from PubChem (CID 87471363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).