methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-nitro-4-(trifluoromethylsulfonyl)phenyl]propanoate

C16H19F3N2O8S — CID 67807639

IUPACmethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-nitro-4-(trifluoromethylsulfonyl)phenyl]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(S(=O)(=O)C(F)(F)F)c([N+](=O)[O-])c1)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H19F3N2O8S/c1-15(2,3)29-14(23)20-10(13(22)28-4)7-9-5-6-12(11(8-9)21(24)25)30(26,27)16(17,18)19/h5-6,8,10H,7H2,1-4H3,(H,20,23)/t10-/m0/s1
InChIKeyVNQPAEHFCQXENS-JTQLQIEISA-N
MW456.40 g/mol
LogP2.50
Rot. Bonds6

About methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-nitro-4-(trifluoromethylsulfonyl)phenyl]propanoate

methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-nitro-4-(trifluoromethylsulfonyl)phenyl]propanoate (PubChem CID 67807639) has the molecular formula C16H19F3N2O8S and a molecular weight of 456.40 g/mol. Its IUPAC name is methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-nitro-4-(trifluoromethylsulfonyl)phenyl]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-nitro-4-(trifluoromethylsulfonyl)phenyl]propanoate
PubChem CID67807639
Molecular FormulaC16H19F3N2O8S
Molecular Weight456.40 g/mol
Exact Mass456.08
IUPAC Namemethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-nitro-4-(trifluoromethylsulfonyl)phenyl]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(S(=O)(=O)C(F)(F)F)c([N+](=O)[O-])c1)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H19F3N2O8S/c1-15(2,3)29-14(23)20-10(13(22)28-4)7-9-5-6-12(11(8-9)21(24)25)30(26,27)16(17,18)19/h5-6,8,10H,7H2,1-4H3,(H,20,23)/t10-/m0/s1
InChIKeyVNQPAEHFCQXENS-JTQLQIEISA-N
XLogP2.50
TPSA141.91 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.40
LogP ≤ 52.50
H-Bond Donors ≤ 51
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

methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-nitro-4-phosphanyloxyphenyl)propanoate
CID 175078693
ethyl 3-(4-hydroxy-3-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 22571770
methyl (2R)-3-(3-fluoro-4-nitrophenyl)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate
CID 10815418
methyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)propanoyl]amino]-3-(4-nitrophenyl)propanoate
CID 14365062
methyl 3-(4-cyano-2-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 77352925
benzyl (2S)-3-(4-hydroxy-3-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 20583072
methyl (2R,5S)-2-benzyl-6-(4-hydroxy-3-nitrophenyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohexanoate
CID 160779487
methyl 3-(3,4-dicyanophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 10980389
methyl 3-(4-ethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 74956667
methyl (2S)-3-(3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 11437949
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(3-nitrophenoxy)phenyl]propanoate
CID 15422333
methyl (2R)-3-(4-fluoro-3-nitrophenyl)-2-[[(2R)-2-(3-hydroxy-4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoate
CID 11260938

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-nitro-4-(trifluoromethylsulfonyl)phenyl]propanoate?
The IUPAC name of methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-nitro-4-(trifluoromethylsulfonyl)phenyl]propanoate (CID 67807639) is methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-nitro-4-(trifluoromethylsulfonyl)phenyl]propanoate.
What is the SMILES notation for methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-nitro-4-(trifluoromethylsulfonyl)phenyl]propanoate?
The canonical SMILES for methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-nitro-4-(trifluoromethylsulfonyl)phenyl]propanoate is COC(=O)[C@H](Cc1ccc(S(=O)(=O)C(F)(F)F)c([N+](=O)[O-])c1)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-nitro-4-(trifluoromethylsulfonyl)phenyl]propanoate?
The InChIKey is VNQPAEHFCQXENS-JTQLQIEISA-N. The full InChI is InChI=1S/C16H19F3N2O8S/c1-15(2,3)29-14(23)20-10(13(22)28-4)7-9-5-6-12(11(8-9)21(24)25)30(26,27)16(17,18)19/h5-6,8,10H,7H2,1-4H3,(H,20,23)/t10-/m0/s1.
What are the key properties of methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-nitro-4-(trifluoromethylsulfonyl)phenyl]propanoate?
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-nitro-4-(trifluoromethylsulfonyl)phenyl]propanoate has a molecular weight of 456.40 g/mol, XLogP of 2.50, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-nitro-4-(trifluoromethylsulfonyl)phenyl]propanoate is sourced from PubChem (CID 67807639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).