2-[2-[[(3S,3aR,6S,6aR)-6-(5-phenoxytetrazol-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]amino]-2-oxoethoxy]acetic acid

C17H19N5O7 — CID 11886297

IUPAC2-[2-[[(3S,3aR,6S,6aR)-6-(5-phenoxytetrazol-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]amino]-2-oxoethoxy]acetic acid
SMILESO=C(O)COCC(=O)N[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2n1nnnc1Oc1ccccc1
InChIInChI=1S/C17H19N5O7/c23-13(8-26-9-14(24)25)18-11-6-27-16-12(7-28-15(11)16)22-17(19-20-21-22)29-10-4-2-1-3-5-10/h1-5,11-12,15-16H,6-9H2,(H,18,23)(H,24,25)/t11-,12-,15+,16+/m0/s1
InChIKeyINVCXBOZTMTJFC-YXAMBPQSSA-N
MW405.37 g/mol
LogP-0.61
Rot. Bonds8

About 2-[2-[[(3S,3aR,6S,6aR)-6-(5-phenoxytetrazol-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]amino]-2-oxoethoxy]acetic acid

2-[2-[[(3S,3aR,6S,6aR)-6-(5-phenoxytetrazol-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]amino]-2-oxoethoxy]acetic acid (PubChem CID 11886297) has the molecular formula C17H19N5O7 and a molecular weight of 405.37 g/mol. Its IUPAC name is 2-[2-[[(3S,3aR,6S,6aR)-6-(5-phenoxytetrazol-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]amino]-2-oxoethoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[[(3S,3aR,6S,6aR)-6-(5-phenoxytetrazol-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]amino]-2-oxoethoxy]acetic acid
PubChem CID11886297
Molecular FormulaC17H19N5O7
Molecular Weight405.37 g/mol
Exact Mass405.13
IUPAC Name2-[2-[[(3S,3aR,6S,6aR)-6-(5-phenoxytetrazol-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]amino]-2-oxoethoxy]acetic acid
SMILESO=C(O)COCC(=O)N[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2n1nnnc1Oc1ccccc1
InChIInChI=1S/C17H19N5O7/c23-13(8-26-9-14(24)25)18-11-6-27-16-12(7-28-15(11)16)22-17(19-20-21-22)29-10-4-2-1-3-5-10/h1-5,11-12,15-16H,6-9H2,(H,18,23)(H,24,25)/t11-,12-,15+,16+/m0/s1
InChIKeyINVCXBOZTMTJFC-YXAMBPQSSA-N
XLogP-0.61
TPSA146.92 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.37
LogP ≤ 5-0.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 2-[2-[[(3S,3aR,6S,6aR)-6-(5-phenoxytetrazol-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]amino]-2-oxoethoxy]acetic acid with MolForge

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Related Compounds

2-[2-[[6-[5-(4-imidazol-1-ylphenoxy)tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]amino]-2-oxoethoxy]acetic acid
CID 73132427
1-[(3S,3aR,6S,6aR)-6-(5-phenoxytetrazol-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-benzylurea
CID 11886192
N-[6-(5-phenoxytetrazol-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]cyclohexanecarboxamide
CID 73134436
N-[(3S,3aR,6S,6aR)-6-(5-phenoxytetrazol-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-4-methylbenzamide
CID 11886181
N-[(3S,3aR,6S,6aR)-6-(5-phenoxytetrazol-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]morpholine-4-carboxamide
CID 11886180
N-[(3R,3aR,6S,6aS)-6-(5-phenyltetrazol-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-2-methoxyacetamide
CID 162916089
N-[(3R,3aR,6S,6aS)-6-[5-[4-(1,2,4-triazol-1-yl)phenoxy]tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-2-methoxyacetamide
CID 163146642
5-[[(3R,3aR,6S,6aS)-6-[5-[3-(dimethylamino)phenoxy]tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]amino]-3,3-dimethyl-5-oxopentanoic acid
CID 162963964
methyl 3-[[6-(5-phenoxytetrazol-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamothioylamino]benzoate
CID 73132292
2-[2-[[(3S,3aR,6S,6aR)-6-[5-(4-imidazol-1-ylphenoxy)tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]amino]-2-oxoethyl]sulfanylacetic acid
CID 11879702
1-[(3S,3aR,6S,6aR)-6-[5-[3-(dimethylamino)phenoxy]tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-benzylurea
CID 11879576
N-[(3R,3aR,6S,6aS)-6-(5-phenoxytetrazol-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-4-methylbenzenesulfonamide
CID 163168002

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(3S,3aR,6S,6aR)-6-(5-phenoxytetrazol-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]amino]-2-oxoethoxy]acetic acid?
The IUPAC name of 2-[2-[[(3S,3aR,6S,6aR)-6-(5-phenoxytetrazol-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]amino]-2-oxoethoxy]acetic acid (CID 11886297) is 2-[2-[[(3S,3aR,6S,6aR)-6-(5-phenoxytetrazol-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]amino]-2-oxoethoxy]acetic acid.
What is the SMILES notation for 2-[2-[[(3S,3aR,6S,6aR)-6-(5-phenoxytetrazol-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]amino]-2-oxoethoxy]acetic acid?
The canonical SMILES for 2-[2-[[(3S,3aR,6S,6aR)-6-(5-phenoxytetrazol-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]amino]-2-oxoethoxy]acetic acid is O=C(O)COCC(=O)N[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2n1nnnc1Oc1ccccc1.
What is the InChIKey of 2-[2-[[(3S,3aR,6S,6aR)-6-(5-phenoxytetrazol-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]amino]-2-oxoethoxy]acetic acid?
The InChIKey is INVCXBOZTMTJFC-YXAMBPQSSA-N. The full InChI is InChI=1S/C17H19N5O7/c23-13(8-26-9-14(24)25)18-11-6-27-16-12(7-28-15(11)16)22-17(19-20-21-22)29-10-4-2-1-3-5-10/h1-5,11-12,15-16H,6-9H2,(H,18,23)(H,24,25)/t11-,12-,15+,16+/m0/s1.
What are the key properties of 2-[2-[[(3S,3aR,6S,6aR)-6-(5-phenoxytetrazol-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]amino]-2-oxoethoxy]acetic acid?
2-[2-[[(3S,3aR,6S,6aR)-6-(5-phenoxytetrazol-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]amino]-2-oxoethoxy]acetic acid has a molecular weight of 405.37 g/mol, XLogP of -0.61, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[(3S,3aR,6S,6aR)-6-(5-phenoxytetrazol-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]amino]-2-oxoethoxy]acetic acid is sourced from PubChem (CID 11886297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).