ditert-butyl 2-[[(2S)-1-methoxy-3-(4-nitrophenyl)-1-oxopropan-2-yl]amino]propanedioate

C21H30N2O8 — CID 91011363

IUPACditert-butyl 2-[[(2S)-1-methoxy-3-(4-nitrophenyl)-1-oxopropan-2-yl]amino]propanedioate
SMILESCOC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C21H30N2O8/c1-20(2,3)30-18(25)16(19(26)31-21(4,5)6)22-15(17(24)29-7)12-13-8-10-14(11-9-13)23(27)28/h8-11,15-16,22H,12H2,1-7H3/t15-/m0/s1
InChIKeyJAMAQOWLJCSDEG-HNNXBMFYSA-N
MW438.48 g/mol
LogP2.32
Rot. Bonds8

About ditert-butyl 2-[[(2S)-1-methoxy-3-(4-nitrophenyl)-1-oxopropan-2-yl]amino]propanedioate

ditert-butyl 2-[[(2S)-1-methoxy-3-(4-nitrophenyl)-1-oxopropan-2-yl]amino]propanedioate (PubChem CID 91011363) has the molecular formula C21H30N2O8 and a molecular weight of 438.48 g/mol. Its IUPAC name is ditert-butyl 2-[[(2S)-1-methoxy-3-(4-nitrophenyl)-1-oxopropan-2-yl]amino]propanedioate.

Molecular Properties

Compound Nameditert-butyl 2-[[(2S)-1-methoxy-3-(4-nitrophenyl)-1-oxopropan-2-yl]amino]propanedioate
PubChem CID91011363
Molecular FormulaC21H30N2O8
Molecular Weight438.48 g/mol
Exact Mass438.20
IUPAC Nameditert-butyl 2-[[(2S)-1-methoxy-3-(4-nitrophenyl)-1-oxopropan-2-yl]amino]propanedioate
SMILESCOC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C21H30N2O8/c1-20(2,3)30-18(25)16(19(26)31-21(4,5)6)22-15(17(24)29-7)12-13-8-10-14(11-9-13)23(27)28/h8-11,15-16,22H,12H2,1-7H3/t15-/m0/s1
InChIKeyJAMAQOWLJCSDEG-HNNXBMFYSA-N
XLogP2.32
TPSA134.07 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.48
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'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-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)propanoyl]amino]-3-(4-nitrophenyl)propanoate
CID 14365062
methyl (2R)-2-(methylamino)-3-(4-nitrophenyl)propanoate
CID 134856926
tert-butyl (2S)-3-methyl-2-[(4-nitrophenyl)methyl]butanoate
CID 153054448
methyl 3,3-dimethyl-2-[(4-nitrophenyl)methyl]butanoate
CID 59667753
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)(113C)propanoic acid
CID 165413550
methane;methyl (2S)-2-methyl-3-(4-nitrophenyl)propanoate
CID 158629845
methyl (2R)-3-(4-nitrophenyl)-2-[(4-nitrophenyl)sulfonylamino]propanoate
CID 140538332
methyl (2S)-3-(4-nitrophenyl)-2-[(4-nitrophenyl)sulfonylamino]propanoate
CID 86631884
methyl (2S)-2-[[(2R)-2-amino-3-(4-nitrophenyl)propanoyl]amino]-3-(4-nitrophenyl)propanoate
CID 131733471
tert-butyl 2-bromo-4-(4-nitrophenyl)butanoate
CID 14951025
ethane;methyl (2S)-2-amino-3-(4-nitrophenyl)propanoate
CID 142012617
tert-butyl 2-[(4-nitrophenoxy)carbonylamino]-3-phenylpropanoate
CID 66953158

Frequently Asked Questions

What is the IUPAC name of ditert-butyl 2-[[(2S)-1-methoxy-3-(4-nitrophenyl)-1-oxopropan-2-yl]amino]propanedioate?
The IUPAC name of ditert-butyl 2-[[(2S)-1-methoxy-3-(4-nitrophenyl)-1-oxopropan-2-yl]amino]propanedioate (CID 91011363) is ditert-butyl 2-[[(2S)-1-methoxy-3-(4-nitrophenyl)-1-oxopropan-2-yl]amino]propanedioate.
What is the SMILES notation for ditert-butyl 2-[[(2S)-1-methoxy-3-(4-nitrophenyl)-1-oxopropan-2-yl]amino]propanedioate?
The canonical SMILES for ditert-butyl 2-[[(2S)-1-methoxy-3-(4-nitrophenyl)-1-oxopropan-2-yl]amino]propanedioate is COC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl 2-[[(2S)-1-methoxy-3-(4-nitrophenyl)-1-oxopropan-2-yl]amino]propanedioate?
The InChIKey is JAMAQOWLJCSDEG-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H30N2O8/c1-20(2,3)30-18(25)16(19(26)31-21(4,5)6)22-15(17(24)29-7)12-13-8-10-14(11-9-13)23(27)28/h8-11,15-16,22H,12H2,1-7H3/t15-/m0/s1.
What are the key properties of ditert-butyl 2-[[(2S)-1-methoxy-3-(4-nitrophenyl)-1-oxopropan-2-yl]amino]propanedioate?
ditert-butyl 2-[[(2S)-1-methoxy-3-(4-nitrophenyl)-1-oxopropan-2-yl]amino]propanedioate has a molecular weight of 438.48 g/mol, XLogP of 2.32, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 2-[[(2S)-1-methoxy-3-(4-nitrophenyl)-1-oxopropan-2-yl]amino]propanedioate is sourced from PubChem (CID 91011363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).