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

C16H27NO7 — CID 20575899

IUPACmethyl (4S)-4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxopentanoate
SMILESCOC(=O)CC[C@@H](C=O)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C16H27NO7/c1-15(2,3)23-13(20)17(14(21)24-16(4,5)6)11(10-18)8-9-12(19)22-7/h10-11H,8-9H2,1-7H3/t11-/m0/s1
InChIKeyNLPFBFAQDMSQBG-NSHDSACASA-N
MW345.39 g/mol
LogP2.68
Rot. Bonds5

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

methyl (4S)-4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxopentanoate (PubChem CID 20575899) has the molecular formula C16H27NO7 and a molecular weight of 345.39 g/mol. Its IUPAC name is methyl (4S)-4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxopentanoate.

Molecular Properties

Compound Namemethyl (4S)-4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxopentanoate
PubChem CID20575899
Molecular FormulaC16H27NO7
Molecular Weight345.39 g/mol
Exact Mass345.18
IUPAC Namemethyl (4S)-4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxopentanoate
SMILESCOC(=O)CC[C@@H](C=O)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C16H27NO7/c1-15(2,3)23-13(20)17(14(21)24-16(4,5)6)11(10-18)8-9-12(19)22-7/h10-11H,8-9H2,1-7H3/t11-/m0/s1
InChIKeyNLPFBFAQDMSQBG-NSHDSACASA-N
XLogP2.68
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.39
LogP ≤ 52.68
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'}

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Related Compounds

methyl (2S)-2-{bis[(tert-butoxy)carbonyl]amino}-5-oxopentanoate
CID 10980878
Dimethyl (S)-2-[Bis(Boc)amino]pentanedioate
CID 10643187
(S)-tert-butyl 2-(bis(tert-butoxycarbonyl)amino)-5-oxopentanoate
CID 10905171
tert-butyl (2S,4S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-5-oxopentanoate
CID 12003936
tert-butyl (2S,4R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-5-oxopentanoate
CID 16082287
dimethyl (2R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanedioate
CID 10937649
dimethyl (2S)-2-[formyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanedioate
CID 11449523
Tert-butyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxopentanoate
CID 14582140
Methyl(2R)-2-(bis(tert-butoxycarbonyl)amino)-5-oxopentanoate
CID 16723767
Dimethyl(S)-2-[Bis(Boc)amino]pentanedioate
CID 21017885
Methyl(2S)-2-(bis(tert-butoxycarbonyl)amino)-5-oxopentanoate
CID 21017904
ethyl 4-(N-methyl-N-(tert-butoxycarbonyl)amino)pentanoate
CID 22714633

Frequently Asked Questions

What is the IUPAC name of methyl (4S)-4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxopentanoate?
The IUPAC name of methyl (4S)-4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxopentanoate (CID 20575899) is methyl (4S)-4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxopentanoate.
What is the SMILES notation for methyl (4S)-4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxopentanoate?
The canonical SMILES for methyl (4S)-4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxopentanoate is COC(=O)CC[C@@H](C=O)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]-5-oxopentanoate?
The InChIKey is NLPFBFAQDMSQBG-NSHDSACASA-N. The full InChI is InChI=1S/C16H27NO7/c1-15(2,3)23-13(20)17(14(21)24-16(4,5)6)11(10-18)8-9-12(19)22-7/h10-11H,8-9H2,1-7H3/t11-/m0/s1.
What are the key properties of methyl (4S)-4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxopentanoate?
methyl (4S)-4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxopentanoate has a molecular weight of 345.39 g/mol, XLogP of 2.68, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxopentanoate is sourced from PubChem (CID 20575899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).