(E)-but-2-enedioic acid;(4-nitrophenyl)methyl (2S)-2-amino-3-(2-methylphenyl)propanoate

C21H22N2O8 — CID 22793921

IUPAC(E)-but-2-enedioic acid;(4-nitrophenyl)methyl (2S)-2-amino-3-(2-methylphenyl)propanoate
SMILESCc1ccccc1C[C@H](N)C(=O)OCc1ccc([N+](=O)[O-])cc1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C17H18N2O4.C4H4O4/c1-12-4-2-3-5-14(12)10-16(18)17(20)23-11-13-6-8-15(9-7-13)19(21)22;5-3(6)1-2-4(7)8/h2-9,16H,10-11,18H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t16-;/m0./s1
InChIKeyAPEXEOKJIFUXJY-SBWPJONASA-N
MW430.41 g/mol
LogP2.23
Rot. Bonds8

About (E)-but-2-enedioic acid;(4-nitrophenyl)methyl (2S)-2-amino-3-(2-methylphenyl)propanoate

(E)-but-2-enedioic acid;(4-nitrophenyl)methyl (2S)-2-amino-3-(2-methylphenyl)propanoate (PubChem CID 22793921) has the molecular formula C21H22N2O8 and a molecular weight of 430.41 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;(4-nitrophenyl)methyl (2S)-2-amino-3-(2-methylphenyl)propanoate.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;(4-nitrophenyl)methyl (2S)-2-amino-3-(2-methylphenyl)propanoate
PubChem CID22793921
Molecular FormulaC21H22N2O8
Molecular Weight430.41 g/mol
Exact Mass430.14
IUPAC Name(E)-but-2-enedioic acid;(4-nitrophenyl)methyl (2S)-2-amino-3-(2-methylphenyl)propanoate
SMILESCc1ccccc1C[C@H](N)C(=O)OCc1ccc([N+](=O)[O-])cc1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C17H18N2O4.C4H4O4/c1-12-4-2-3-5-14(12)10-16(18)17(20)23-11-13-6-8-15(9-7-13)19(21)22;5-3(6)1-2-4(7)8/h2-9,16H,10-11,18H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t16-;/m0./s1
InChIKeyAPEXEOKJIFUXJY-SBWPJONASA-N
XLogP2.23
TPSA170.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.41
LogP ≤ 52.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', '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

benzyl (2S)-2-amino-3-(2-methylphenyl)propanoate
CID 139716301
ethyl (2R)-2-amino-3-(4-nitrophenyl)propanoate
CID 12608011
(4-nitrophenyl)methyl (2R)-2-aminopropanoate;hydrobromide
CID 56845406
(4-nitrophenyl)methyl (2S)-2-aminopropanoate;hydrobromide
CID 15924095
(4-nitrophenyl)methyl 2,5-diamino-5-oxopentanoate
CID 4060213
bis[(4-nitrophenyl)methyl] (2R,3R)-2,3-dihydroxybutanedioate
CID 10432242
(4-nitrophenyl)methyl 3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 78765354
(4-nitrophenyl)methyl (2R)-2-[tert-butyl(phenylmethoxycarbonyl)amino]-3-(4-hydroxyphenyl)propanoate
CID 95048951
benzyl 2-[[(2R)-2-amino-3-(4-nitrophenyl)propanoyl]-methylamino]acetate
CID 142058223
(4-nitrophenyl)methyl 2-[(4-nitrophenyl)methoxycarbonylamino]propanoate
CID 173439423
(4-nitrophenyl)methyl (2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 51905805
benzyl (2S)-2-amino-3-(4-methylphenyl)propanoate;hydrochloride
CID 139716246

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;(4-nitrophenyl)methyl (2S)-2-amino-3-(2-methylphenyl)propanoate?
The IUPAC name of (E)-but-2-enedioic acid;(4-nitrophenyl)methyl (2S)-2-amino-3-(2-methylphenyl)propanoate (CID 22793921) is (E)-but-2-enedioic acid;(4-nitrophenyl)methyl (2S)-2-amino-3-(2-methylphenyl)propanoate.
What is the SMILES notation for (E)-but-2-enedioic acid;(4-nitrophenyl)methyl (2S)-2-amino-3-(2-methylphenyl)propanoate?
The canonical SMILES for (E)-but-2-enedioic acid;(4-nitrophenyl)methyl (2S)-2-amino-3-(2-methylphenyl)propanoate is Cc1ccccc1C[C@H](N)C(=O)OCc1ccc([N+](=O)[O-])cc1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;(4-nitrophenyl)methyl (2S)-2-amino-3-(2-methylphenyl)propanoate?
The InChIKey is APEXEOKJIFUXJY-SBWPJONASA-N. The full InChI is InChI=1S/C17H18N2O4.C4H4O4/c1-12-4-2-3-5-14(12)10-16(18)17(20)23-11-13-6-8-15(9-7-13)19(21)22;5-3(6)1-2-4(7)8/h2-9,16H,10-11,18H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t16-;/m0./s1.
What are the key properties of (E)-but-2-enedioic acid;(4-nitrophenyl)methyl (2S)-2-amino-3-(2-methylphenyl)propanoate?
(E)-but-2-enedioic acid;(4-nitrophenyl)methyl (2S)-2-amino-3-(2-methylphenyl)propanoate has a molecular weight of 430.41 g/mol, XLogP of 2.23, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;(4-nitrophenyl)methyl (2S)-2-amino-3-(2-methylphenyl)propanoate is sourced from PubChem (CID 22793921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).