tert-butyl N-[(2R)-1-[[(3S,3aR,6R,6aS)-6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]amino]-3-(acetamidomethylsulfanyl)-1-oxopropan-2-yl]carbamate

C17H28N4O9S — CID 10837840

IUPACtert-butyl N-[(2R)-1-[[(3S,3aR,6R,6aS)-6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]amino]-3-(acetamidomethylsulfanyl)-1-oxopropan-2-yl]carbamate
SMILESCC(=O)NCSC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H]1CO[C@H]2[C@@H]1OC[C@H]2O[N+](=O)[O-]
InChIInChI=1S/C17H28N4O9S/c1-9(22)18-8-31-7-11(20-16(24)29-17(2,3)4)15(23)19-10-5-27-14-12(30-21(25)26)6-28-13(10)14/h10-14H,5-8H2,1-4H3,(H,18,22)(H,19,23)(H,20,24)/t10-,11-,12+,13+,14+/m0/s1
InChIKeyUIMWWKQVQFEFBB-ODXJTPSBSA-N
MW464.50 g/mol
LogP-0.43
Rot. Bonds9

About tert-butyl N-[(2R)-1-[[(3S,3aR,6R,6aS)-6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]amino]-3-(acetamidomethylsulfanyl)-1-oxopropan-2-yl]carbamate

tert-butyl N-[(2R)-1-[[(3S,3aR,6R,6aS)-6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]amino]-3-(acetamidomethylsulfanyl)-1-oxopropan-2-yl]carbamate (PubChem CID 10837840) has the molecular formula C17H28N4O9S and a molecular weight of 464.50 g/mol. Its IUPAC name is tert-butyl N-[(2R)-1-[[(3S,3aR,6R,6aS)-6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]amino]-3-(acetamidomethylsulfanyl)-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-1-[[(3S,3aR,6R,6aS)-6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]amino]-3-(acetamidomethylsulfanyl)-1-oxopropan-2-yl]carbamate
PubChem CID10837840
Molecular FormulaC17H28N4O9S
Molecular Weight464.50 g/mol
Exact Mass464.16
IUPAC Nametert-butyl N-[(2R)-1-[[(3S,3aR,6R,6aS)-6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]amino]-3-(acetamidomethylsulfanyl)-1-oxopropan-2-yl]carbamate
SMILESCC(=O)NCSC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H]1CO[C@H]2[C@@H]1OC[C@H]2O[N+](=O)[O-]
InChIInChI=1S/C17H28N4O9S/c1-9(22)18-8-31-7-11(20-16(24)29-17(2,3)4)15(23)19-10-5-27-14-12(30-21(25)26)6-28-13(10)14/h10-14H,5-8H2,1-4H3,(H,18,22)(H,19,23)(H,20,24)/t10-,11-,12+,13+,14+/m0/s1
InChIKeyUIMWWKQVQFEFBB-ODXJTPSBSA-N
XLogP-0.43
TPSA167.36 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.50
LogP ≤ 5-0.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl N-[(2R)-1-[[(3S,3aR,6R,6aS)-6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]amino]-3-(acetamidomethylsulfanyl)-1-oxopropan-2-yl]carbamate with MolForge

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Related Compounds

[(3R,3aR,6S,6aS)-3-(2-oxopropylcarbamoylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate
CID 158764870
[(3S,3aR,6aS)-3-[(2-hydroxyacetyl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate
CID 146656376
[(3R,3aR,6S,6aS)-3-(carbamoylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate
CID 146656627
tert-butyl N-[5-[[(3R,3aR,6S,6aS)-6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-2,4,4-trimethylpentan-2-yl]carbamate
CID 166838142
[(3R,3aR,6S,6aS)-6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] acetate
CID 22862650
[(3S,3aR,6R,6aS)-6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] N-methylcarbamate
CID 25129843
[(3S,3aR,6S,6aS)-3-[[2-[(2-benzylsulfanylbenzoyl)amino]acetyl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate
CID 10790663
[(3S,3aR,6R,6aS)-3-amino-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate;[(3S,3aR,6R,6aS)-3-(2-aminoethylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate;[(3S,3aR,6R,6aS)-3-[2-[(2-hydroxyacetyl)amino]ethylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate;[(3S,3aR,6R,6aS)-3-[2-(propanoylamino)ethylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate;[(3S,3aR,6R,6aS)-3-(propylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate;tert-butyl N-(2-hydroxyethyl)carbamate;(2-chloro-2-oxoethyl) acetate;N,N-diethylethanamine
CID 159639593
[(3S,3aR,6R,6aS)-3-[[(4R)-1,3-thiazolidine-4-carbonyl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate
CID 10641017
tert-butyl N-[5-(diaminomethylideneamino)-1-[(4-nitrocyclohexyl)amino]-1-oxopentan-2-yl]carbamate
CID 176596594
tert-butyl N-[(2R)-3-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-(prop-2-ynylamino)propyl]disulfanyl]-1-oxo-1-(prop-2-ynylamino)propan-2-yl]carbamate
CID 102083181
[(3S,3aR,6R,6aS)-6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] hydrogen carbonate
CID 68664701

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-1-[[(3S,3aR,6R,6aS)-6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]amino]-3-(acetamidomethylsulfanyl)-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-1-[[(3S,3aR,6R,6aS)-6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]amino]-3-(acetamidomethylsulfanyl)-1-oxopropan-2-yl]carbamate (CID 10837840) is tert-butyl N-[(2R)-1-[[(3S,3aR,6R,6aS)-6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]amino]-3-(acetamidomethylsulfanyl)-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-1-[[(3S,3aR,6R,6aS)-6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]amino]-3-(acetamidomethylsulfanyl)-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-1-[[(3S,3aR,6R,6aS)-6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]amino]-3-(acetamidomethylsulfanyl)-1-oxopropan-2-yl]carbamate is CC(=O)NCSC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H]1CO[C@H]2[C@@H]1OC[C@H]2O[N+](=O)[O-].
What is the InChIKey of tert-butyl N-[(2R)-1-[[(3S,3aR,6R,6aS)-6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]amino]-3-(acetamidomethylsulfanyl)-1-oxopropan-2-yl]carbamate?
The InChIKey is UIMWWKQVQFEFBB-ODXJTPSBSA-N. The full InChI is InChI=1S/C17H28N4O9S/c1-9(22)18-8-31-7-11(20-16(24)29-17(2,3)4)15(23)19-10-5-27-14-12(30-21(25)26)6-28-13(10)14/h10-14H,5-8H2,1-4H3,(H,18,22)(H,19,23)(H,20,24)/t10-,11-,12+,13+,14+/m0/s1.
What are the key properties of tert-butyl N-[(2R)-1-[[(3S,3aR,6R,6aS)-6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]amino]-3-(acetamidomethylsulfanyl)-1-oxopropan-2-yl]carbamate?
tert-butyl N-[(2R)-1-[[(3S,3aR,6R,6aS)-6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]amino]-3-(acetamidomethylsulfanyl)-1-oxopropan-2-yl]carbamate has a molecular weight of 464.50 g/mol, XLogP of -0.43, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-1-[[(3S,3aR,6R,6aS)-6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]amino]-3-(acetamidomethylsulfanyl)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 10837840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).