methyl (4S,7S,10S)-7-methyl-10-[(2-methylpropan-2-yl)oxycarbonylamino]-6,9-dioxo-1,12-dioxa-5,8-diazacyclohexadecane-4-carboxylate

C20H35N3O8 — CID 90165269

IUPACmethyl (4S,7S,10S)-7-methyl-10-[(2-methylpropan-2-yl)oxycarbonylamino]-6,9-dioxo-1,12-dioxa-5,8-diazacyclohexadecane-4-carboxylate
SMILESCOC(=O)[C@@H]1CCOCCCCOC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)N1
InChIInChI=1S/C20H35N3O8/c1-13-16(24)22-14(18(26)28-5)8-11-29-9-6-7-10-30-12-15(17(25)21-13)23-19(27)31-20(2,3)4/h13-15H,6-12H2,1-5H3,(H,21,25)(H,22,24)(H,23,27)/t13-,14-,15-/m0/s1
InChIKeyRCBIVHARXBADQL-KKUMJFAQSA-N
MW445.51 g/mol
LogP0.26
Rot. Bonds2

About methyl (4S,7S,10S)-7-methyl-10-[(2-methylpropan-2-yl)oxycarbonylamino]-6,9-dioxo-1,12-dioxa-5,8-diazacyclohexadecane-4-carboxylate

methyl (4S,7S,10S)-7-methyl-10-[(2-methylpropan-2-yl)oxycarbonylamino]-6,9-dioxo-1,12-dioxa-5,8-diazacyclohexadecane-4-carboxylate (PubChem CID 90165269) has the molecular formula C20H35N3O8 and a molecular weight of 445.51 g/mol. Its IUPAC name is methyl (4S,7S,10S)-7-methyl-10-[(2-methylpropan-2-yl)oxycarbonylamino]-6,9-dioxo-1,12-dioxa-5,8-diazacyclohexadecane-4-carboxylate.

Molecular Properties

Compound Namemethyl (4S,7S,10S)-7-methyl-10-[(2-methylpropan-2-yl)oxycarbonylamino]-6,9-dioxo-1,12-dioxa-5,8-diazacyclohexadecane-4-carboxylate
PubChem CID90165269
Molecular FormulaC20H35N3O8
Molecular Weight445.51 g/mol
Exact Mass445.24
IUPAC Namemethyl (4S,7S,10S)-7-methyl-10-[(2-methylpropan-2-yl)oxycarbonylamino]-6,9-dioxo-1,12-dioxa-5,8-diazacyclohexadecane-4-carboxylate
SMILESCOC(=O)[C@@H]1CCOCCCCOC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)N1
InChIInChI=1S/C20H35N3O8/c1-13-16(24)22-14(18(26)28-5)8-11-29-9-6-7-10-30-12-15(17(25)21-13)23-19(27)31-20(2,3)4/h13-15H,6-12H2,1-5H3,(H,21,25)(H,22,24)(H,23,27)/t13-,14-,15-/m0/s1
InChIKeyRCBIVHARXBADQL-KKUMJFAQSA-N
XLogP0.26
TPSA141.29 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.51
LogP ≤ 50.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze methyl (4S,7S,10S)-7-methyl-10-[(2-methylpropan-2-yl)oxycarbonylamino]-6,9-dioxo-1,12-dioxa-5,8-diazacyclohexadecane-4-carboxylate with MolForge

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Related Compounds

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(2R,3S)-3-(tert-butoxy)-2-(2-(((tert-butoxy)carbonyl)amino)acetamido)butanoic acid
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tert-Butoxycarbonyl-(S)-alanyl-(S)-alanin-ethylester
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Boc-Ala-Val-OtBu
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Boc-Asp(OtBu)-Ala-OtBu
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CID 171919232
Tert-butyl 3-(tert-butoxycarbonylamino)-4-[[2-[(2-methoxy-1,1-dimethyl-2-oxo-ethyl)amino]-1,1-dimethyl-2-oxo-ethyl]amino]-4-oxo-butanoate
CID 382288
Boc-DL-Ser(Me)(Me)-DL-Hse(CHF2)(CHF2)-OH
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ethyl 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetate
CID 14236083
Boc-DL-Ser(tBu)-DL-Ser-DL-Ser-OMe
CID 73229767
N-(t-butoxycarbonyl)-l-alanyl-glycyl-l-alanine ethyl ester
CID 73427520

Frequently Asked Questions

What is the IUPAC name of methyl (4S,7S,10S)-7-methyl-10-[(2-methylpropan-2-yl)oxycarbonylamino]-6,9-dioxo-1,12-dioxa-5,8-diazacyclohexadecane-4-carboxylate?
The IUPAC name of methyl (4S,7S,10S)-7-methyl-10-[(2-methylpropan-2-yl)oxycarbonylamino]-6,9-dioxo-1,12-dioxa-5,8-diazacyclohexadecane-4-carboxylate (CID 90165269) is methyl (4S,7S,10S)-7-methyl-10-[(2-methylpropan-2-yl)oxycarbonylamino]-6,9-dioxo-1,12-dioxa-5,8-diazacyclohexadecane-4-carboxylate.
What is the SMILES notation for methyl (4S,7S,10S)-7-methyl-10-[(2-methylpropan-2-yl)oxycarbonylamino]-6,9-dioxo-1,12-dioxa-5,8-diazacyclohexadecane-4-carboxylate?
The canonical SMILES for methyl (4S,7S,10S)-7-methyl-10-[(2-methylpropan-2-yl)oxycarbonylamino]-6,9-dioxo-1,12-dioxa-5,8-diazacyclohexadecane-4-carboxylate is COC(=O)[C@@H]1CCOCCCCOC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)N1.
What is the InChIKey of methyl (4S,7S,10S)-7-methyl-10-[(2-methylpropan-2-yl)oxycarbonylamino]-6,9-dioxo-1,12-dioxa-5,8-diazacyclohexadecane-4-carboxylate?
The InChIKey is RCBIVHARXBADQL-KKUMJFAQSA-N. The full InChI is InChI=1S/C20H35N3O8/c1-13-16(24)22-14(18(26)28-5)8-11-29-9-6-7-10-30-12-15(17(25)21-13)23-19(27)31-20(2,3)4/h13-15H,6-12H2,1-5H3,(H,21,25)(H,22,24)(H,23,27)/t13-,14-,15-/m0/s1.
What are the key properties of methyl (4S,7S,10S)-7-methyl-10-[(2-methylpropan-2-yl)oxycarbonylamino]-6,9-dioxo-1,12-dioxa-5,8-diazacyclohexadecane-4-carboxylate?
methyl (4S,7S,10S)-7-methyl-10-[(2-methylpropan-2-yl)oxycarbonylamino]-6,9-dioxo-1,12-dioxa-5,8-diazacyclohexadecane-4-carboxylate has a molecular weight of 445.51 g/mol, XLogP of 0.26, 2 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S,7S,10S)-7-methyl-10-[(2-methylpropan-2-yl)oxycarbonylamino]-6,9-dioxo-1,12-dioxa-5,8-diazacyclohexadecane-4-carboxylate is sourced from PubChem (CID 90165269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).