[(2S,3R,4S)-4-(furan-2-yl)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl] 4-nitrobenzoate

C21H26N2O7 — CID 46210820

IUPAC[(2S,3R,4S)-4-(furan-2-yl)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl] 4-nitrobenzoate
SMILESC[C@@H]([C@H](C)OC(=O)c1ccc([N+](=O)[O-])cc1)[C@H](NC(=O)OC(C)(C)C)c1ccco1
InChIInChI=1S/C21H26N2O7/c1-13(14(2)29-19(24)15-8-10-16(11-9-15)23(26)27)18(17-7-6-12-28-17)22-20(25)30-21(3,4)5/h6-14,18H,1-5H3,(H,22,25)/t13-,14-,18-/m0/s1
InChIKeyVTOGXAWBSRAIHR-DEYYWGMASA-N
MW418.45 g/mol
LogP4.64
Rot. Bonds7

About [(2S,3R,4S)-4-(furan-2-yl)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl] 4-nitrobenzoate

[(2S,3R,4S)-4-(furan-2-yl)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl] 4-nitrobenzoate (PubChem CID 46210820) has the molecular formula C21H26N2O7 and a molecular weight of 418.45 g/mol. Its IUPAC name is [(2S,3R,4S)-4-(furan-2-yl)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl] 4-nitrobenzoate.

Molecular Properties

Compound Name[(2S,3R,4S)-4-(furan-2-yl)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl] 4-nitrobenzoate
PubChem CID46210820
Molecular FormulaC21H26N2O7
Molecular Weight418.45 g/mol
Exact Mass418.17
IUPAC Name[(2S,3R,4S)-4-(furan-2-yl)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl] 4-nitrobenzoate
SMILESC[C@@H]([C@H](C)OC(=O)c1ccc([N+](=O)[O-])cc1)[C@H](NC(=O)OC(C)(C)C)c1ccco1
InChIInChI=1S/C21H26N2O7/c1-13(14(2)29-19(24)15-8-10-16(11-9-15)23(26)27)18(17-7-6-12-28-17)22-20(25)30-21(3,4)5/h6-14,18H,1-5H3,(H,22,25)/t13-,14-,18-/m0/s1
InChIKeyVTOGXAWBSRAIHR-DEYYWGMASA-N
XLogP4.64
TPSA120.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(2S,3R,4S)-4-(furan-2-yl)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl] 4-nitrobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl (2R,3S)-3-(furan-2-yl)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-nitropropanoate
CID 102521028
tert-butyl N-[(1S)-1-(4-nitrophenyl)ethyl]carbamate
CID 54477088
[1,2-bis(furan-2-yl)-2-oxoethyl] 4-nitrobenzoate
CID 71473178
3-bromobutan-2-yl 4-nitrobenzoate
CID 70001751
tert-butyl N-[(1S,2R)-3,3-difluoro-1-(furan-2-yl)-2-hydroxypropyl]carbamate
CID 23236676
tert-butyl N-[(1R,2R)-1-(furan-2-yl)-1-hydroxypropan-2-yl]carbamate
CID 170565124
(6-hydroxy-6-methylheptan-2-yl) 4-nitrobenzoate
CID 170788041
(4-nitrophenyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 7021877
tert-butyl N-[(2S)-1-[methoxy-(4-nitrobenzoyl)amino]-1-oxopropan-2-yl]carbamate
CID 88660399
(3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)butanoic acid
CID 158338222
tert-butyl N-[1-(furan-2-yl)-2-oxoethyl]carbamate
CID 130003969
[(1S)-2-[(R)-acetyloxy(furan-2-yl)methyl]-1-(furan-2-yl)-3-(4-nitrophenyl)-3-oxopropyl] acetate
CID 139246576

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S)-4-(furan-2-yl)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl] 4-nitrobenzoate?
The IUPAC name of [(2S,3R,4S)-4-(furan-2-yl)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl] 4-nitrobenzoate (CID 46210820) is [(2S,3R,4S)-4-(furan-2-yl)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl] 4-nitrobenzoate.
What is the SMILES notation for [(2S,3R,4S)-4-(furan-2-yl)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl] 4-nitrobenzoate?
The canonical SMILES for [(2S,3R,4S)-4-(furan-2-yl)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl] 4-nitrobenzoate is C[C@@H]([C@H](C)OC(=O)c1ccc([N+](=O)[O-])cc1)[C@H](NC(=O)OC(C)(C)C)c1ccco1.
What is the InChIKey of [(2S,3R,4S)-4-(furan-2-yl)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl] 4-nitrobenzoate?
The InChIKey is VTOGXAWBSRAIHR-DEYYWGMASA-N. The full InChI is InChI=1S/C21H26N2O7/c1-13(14(2)29-19(24)15-8-10-16(11-9-15)23(26)27)18(17-7-6-12-28-17)22-20(25)30-21(3,4)5/h6-14,18H,1-5H3,(H,22,25)/t13-,14-,18-/m0/s1.
What are the key properties of [(2S,3R,4S)-4-(furan-2-yl)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl] 4-nitrobenzoate?
[(2S,3R,4S)-4-(furan-2-yl)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl] 4-nitrobenzoate has a molecular weight of 418.45 g/mol, XLogP of 4.64, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S)-4-(furan-2-yl)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl] 4-nitrobenzoate is sourced from PubChem (CID 46210820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).