4-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxabicyclo[3.2.0]heptan-7-yl]amino]pentanoic acid

C16H28N2O5 — CID 107255454

IUPAC4-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxabicyclo[3.2.0]heptan-7-yl]amino]pentanoic acid
SMILESCC(CCC(=O)O)NC1C(NC(=O)OC(C)(C)C)C2CCOC21
InChIInChI=1S/C16H28N2O5/c1-9(5-6-11(19)20)17-13-12(10-7-8-22-14(10)13)18-15(21)23-16(2,3)4/h9-10,12-14,17H,5-8H2,1-4H3,(H,18,21)(H,19,20)
InChIKeyQYFQZJBTNMYHRG-UHFFFAOYSA-N
MW328.41 g/mol
LogP1.51
Rot. Bonds6

About 4-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxabicyclo[3.2.0]heptan-7-yl]amino]pentanoic acid

4-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxabicyclo[3.2.0]heptan-7-yl]amino]pentanoic acid (PubChem CID 107255454) has the molecular formula C16H28N2O5 and a molecular weight of 328.41 g/mol. Its IUPAC name is 4-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxabicyclo[3.2.0]heptan-7-yl]amino]pentanoic acid.

Molecular Properties

Compound Name4-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxabicyclo[3.2.0]heptan-7-yl]amino]pentanoic acid
PubChem CID107255454
Molecular FormulaC16H28N2O5
Molecular Weight328.41 g/mol
Exact Mass328.20
IUPAC Name4-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxabicyclo[3.2.0]heptan-7-yl]amino]pentanoic acid
SMILESCC(CCC(=O)O)NC1C(NC(=O)OC(C)(C)C)C2CCOC21
InChIInChI=1S/C16H28N2O5/c1-9(5-6-11(19)20)17-13-12(10-7-8-22-14(10)13)18-15(21)23-16(2,3)4/h9-10,12-14,17H,5-8H2,1-4H3,(H,18,21)(H,19,20)
InChIKeyQYFQZJBTNMYHRG-UHFFFAOYSA-N
XLogP1.51
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 51.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxabicyclo[3.2.0]heptan-7-yl]amino]pentanoic acid with MolForge

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Related Compounds

tert-butyl N-[7-(pentan-2-ylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]carbamate
CID 107255519
tert-butyl N-[7-(hexan-2-ylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]carbamate
CID 107255449
tert-butyl N-[8-(4-methylpentan-2-ylamino)-2-oxabicyclo[4.2.0]octan-7-yl]carbamate
CID 107255685
tert-butyl N-[7-(ethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]carbamate
CID 107255518
tert-butyl N-[7-[(1-oxothian-4-yl)amino]-2-oxabicyclo[3.2.0]heptan-6-yl]carbamate
CID 107255498
tert-butyl N-[7-[(1-methylpiperidin-3-yl)amino]-2-oxabicyclo[3.2.0]heptan-6-yl]carbamate
CID 107255537
tert-butyl N-[8-(2-ethylbutylamino)-2-oxabicyclo[4.2.0]octan-7-yl]carbamate
CID 107255699
tert-butyl N-[7-(cyclohex-3-en-1-ylmethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]carbamate
CID 107255572
tert-butyl N-[8-(oxolan-2-ylmethylamino)-2-oxabicyclo[4.2.0]octan-7-yl]carbamate
CID 107255651
tert-butyl N-[7-[(2-methylthian-3-yl)amino]-2-oxabicyclo[3.2.0]heptan-6-yl]carbamate
CID 107255506
tert-butyl N-[7-[(5-bromothiophen-2-yl)methylamino]-2-oxabicyclo[3.2.0]heptan-6-yl]carbamate
CID 107255611
4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(oxolan-2-yl)pentanoic acid
CID 82837575

Frequently Asked Questions

What is the IUPAC name of 4-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxabicyclo[3.2.0]heptan-7-yl]amino]pentanoic acid?
The IUPAC name of 4-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxabicyclo[3.2.0]heptan-7-yl]amino]pentanoic acid (CID 107255454) is 4-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxabicyclo[3.2.0]heptan-7-yl]amino]pentanoic acid.
What is the SMILES notation for 4-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxabicyclo[3.2.0]heptan-7-yl]amino]pentanoic acid?
The canonical SMILES for 4-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxabicyclo[3.2.0]heptan-7-yl]amino]pentanoic acid is CC(CCC(=O)O)NC1C(NC(=O)OC(C)(C)C)C2CCOC21.
What is the InChIKey of 4-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxabicyclo[3.2.0]heptan-7-yl]amino]pentanoic acid?
The InChIKey is QYFQZJBTNMYHRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O5/c1-9(5-6-11(19)20)17-13-12(10-7-8-22-14(10)13)18-15(21)23-16(2,3)4/h9-10,12-14,17H,5-8H2,1-4H3,(H,18,21)(H,19,20).
What are the key properties of 4-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxabicyclo[3.2.0]heptan-7-yl]amino]pentanoic acid?
4-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxabicyclo[3.2.0]heptan-7-yl]amino]pentanoic acid has a molecular weight of 328.41 g/mol, XLogP of 1.51, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxabicyclo[3.2.0]heptan-7-yl]amino]pentanoic acid is sourced from PubChem (CID 107255454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).