methyl (4R)-4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate

C16H29NO6 — CID 59367235

IUPACmethyl (4R)-4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate
SMILESCOC(=O)CC[C@@H](C)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C16H29NO6/c1-11(9-10-12(18)21-8)17(13(19)22-15(2,3)4)14(20)23-16(5,6)7/h11H,9-10H2,1-8H3/t11-/m1/s1
InChIKeyZJUDITINSUGCLC-LLVKDONJSA-N
MW331.41 g/mol
LogP3.50
Rot. Bonds4

About methyl (4R)-4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate

methyl (4R)-4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate (PubChem CID 59367235) has the molecular formula C16H29NO6 and a molecular weight of 331.41 g/mol. Its IUPAC name is methyl (4R)-4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate.

Molecular Properties

Compound Namemethyl (4R)-4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate
PubChem CID59367235
Molecular FormulaC16H29NO6
Molecular Weight331.41 g/mol
Exact Mass331.20
IUPAC Namemethyl (4R)-4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate
SMILESCOC(=O)CC[C@@H](C)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C16H29NO6/c1-11(9-10-12(18)21-8)17(13(19)22-15(2,3)4)14(20)23-16(5,6)7/h11H,9-10H2,1-8H3/t11-/m1/s1
InChIKeyZJUDITINSUGCLC-LLVKDONJSA-N
XLogP3.50
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.41
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Methyl 4-[ethyl(methoxycarbonyl)amino]pentanoate
CID 11378953
Methyl 4-(tert-butoxycarbonyl(methyl)amino)butanoate
CID 10681033
methyl (4S)-4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxopentanoate
CID 20575899
ethyl 4-(N-methyl-N-(tert-butoxycarbonyl)amino)pentanoate
CID 22714633
tert-butyl (3R)-3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate
CID 22941991
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[(2R)-5-oxopentan-2-yl]carbamate
CID 59366894
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(5-oxopentan-2-yl)carbamate
CID 59868543
Methyl 4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate
CID 59868550
Methyl 6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoate
CID 87765920
methyl (4S)-4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxohexanoate
CID 89252722
Methyl 4-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate
CID 89889166
Methyl 3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclobutane-1-carboxylate
CID 122663372

Frequently Asked Questions

What is the IUPAC name of methyl (4R)-4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate?
The IUPAC name of methyl (4R)-4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate (CID 59367235) is methyl (4R)-4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate.
What is the SMILES notation for methyl (4R)-4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate?
The canonical SMILES for methyl (4R)-4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate is COC(=O)CC[C@@H](C)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of methyl (4R)-4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate?
The InChIKey is ZJUDITINSUGCLC-LLVKDONJSA-N. The full InChI is InChI=1S/C16H29NO6/c1-11(9-10-12(18)21-8)17(13(19)22-15(2,3)4)14(20)23-16(5,6)7/h11H,9-10H2,1-8H3/t11-/m1/s1.
What are the key properties of methyl (4R)-4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate?
methyl (4R)-4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate has a molecular weight of 331.41 g/mol, XLogP of 3.50, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R)-4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate is sourced from PubChem (CID 59367235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).