tert-butyl (3S)-4-[5-(aminooxymethyl)-2-nitrophenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

C20H31N3O7 — CID 140770933

IUPACtert-butyl (3S)-4-[5-(aminooxymethyl)-2-nitrophenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCC(C)(C)OC(=O)C[C@H](Cc1cc(CON)ccc1[N+](=O)[O-])NC(=O)OC(C)(C)C
InChIInChI=1S/C20H31N3O7/c1-19(2,3)29-17(24)11-15(22-18(25)30-20(4,5)6)10-14-9-13(12-28-21)7-8-16(14)23(26)27/h7-9,15H,10-12,21H2,1-6H3,(H,22,25)/t15-/m0/s1
InChIKeyMFSFIPHAUMCXHN-HNNXBMFYSA-N
MW425.48 g/mol
LogP3.15
Rot. Bonds8

About tert-butyl (3S)-4-[5-(aminooxymethyl)-2-nitrophenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

tert-butyl (3S)-4-[5-(aminooxymethyl)-2-nitrophenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (PubChem CID 140770933) has the molecular formula C20H31N3O7 and a molecular weight of 425.48 g/mol. Its IUPAC name is tert-butyl (3S)-4-[5-(aminooxymethyl)-2-nitrophenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

Molecular Properties

Compound Nametert-butyl (3S)-4-[5-(aminooxymethyl)-2-nitrophenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
PubChem CID140770933
Molecular FormulaC20H31N3O7
Molecular Weight425.48 g/mol
Exact Mass425.22
IUPAC Nametert-butyl (3S)-4-[5-(aminooxymethyl)-2-nitrophenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCC(C)(C)OC(=O)C[C@H](Cc1cc(CON)ccc1[N+](=O)[O-])NC(=O)OC(C)(C)C
InChIInChI=1S/C20H31N3O7/c1-19(2,3)29-17(24)11-15(22-18(25)30-20(4,5)6)10-14-9-13(12-28-21)7-8-16(14)23(26)27/h7-9,15H,10-12,21H2,1-6H3,(H,22,25)/t15-/m0/s1
InChIKeyMFSFIPHAUMCXHN-HNNXBMFYSA-N
XLogP3.15
TPSA143.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.48
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (3S)-4-[5-[(1,3-dioxoisoindol-2-yl)oxymethyl]-2-nitrophenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 140770884
1-[[3-[(2S)-3-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4-nitrophenyl]methoxy-(2-sulfinatooxypropyl)amino]propan-2-yl sulfite
CID 135356571
3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(4-nitrophenyl)butanoic acid
CID 14769462
(2S)-3-[5-[(N-methylanilino)methyl]-2-nitrophenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 68781247
tert-butyl (3S)-4-(2-amino-5-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 140770816
tert-butyl (3S)-4-[5-[[bis(2-hydroxyethyl)amino]methyl]-2-methylphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 140770792
4-methyl-3-[(2S)-4-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]benzoic acid
CID 126510966
methyl 2-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-nitrophenyl]acetate
CID 19698358
(2S)-3-(5-fluoro-2-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 68781159
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-nitro-5-phenylmethoxyphenyl)propanoic acid
CID 10251323
(2S)-3-(5-formyl-2-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 87571962
tert-butyl (3S,4S)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2-nitrophenyl)methylsulfanyl]hexanoate
CID 102600067

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-4-[5-(aminooxymethyl)-2-nitrophenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The IUPAC name of tert-butyl (3S)-4-[5-(aminooxymethyl)-2-nitrophenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (CID 140770933) is tert-butyl (3S)-4-[5-(aminooxymethyl)-2-nitrophenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.
What is the SMILES notation for tert-butyl (3S)-4-[5-(aminooxymethyl)-2-nitrophenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The canonical SMILES for tert-butyl (3S)-4-[5-(aminooxymethyl)-2-nitrophenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is CC(C)(C)OC(=O)C[C@H](Cc1cc(CON)ccc1[N+](=O)[O-])NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (3S)-4-[5-(aminooxymethyl)-2-nitrophenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The InChIKey is MFSFIPHAUMCXHN-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H31N3O7/c1-19(2,3)29-17(24)11-15(22-18(25)30-20(4,5)6)10-14-9-13(12-28-21)7-8-16(14)23(26)27/h7-9,15H,10-12,21H2,1-6H3,(H,22,25)/t15-/m0/s1.
What are the key properties of tert-butyl (3S)-4-[5-(aminooxymethyl)-2-nitrophenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
tert-butyl (3S)-4-[5-(aminooxymethyl)-2-nitrophenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate has a molecular weight of 425.48 g/mol, XLogP of 3.15, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-4-[5-(aminooxymethyl)-2-nitrophenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is sourced from PubChem (CID 140770933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).