tert-butyl 5-amino-6-hydroxy-2-(5-methyl-2-nitroanilino)-6-phenylhexanoate

C23H31N3O5 — CID 56984519

IUPACtert-butyl 5-amino-6-hydroxy-2-(5-methyl-2-nitroanilino)-6-phenylhexanoate
SMILESCc1ccc([N+](=O)[O-])c(NC(CCC(N)C(O)c2ccccc2)C(=O)OC(C)(C)C)c1
InChIInChI=1S/C23H31N3O5/c1-15-10-13-20(26(29)30)19(14-15)25-18(22(28)31-23(2,3)4)12-11-17(24)21(27)16-8-6-5-7-9-16/h5-10,13-14,17-18,21,25,27H,11-12,24H2,1-4H3
InChIKeyKTQJLODPQKHHSJ-UHFFFAOYSA-N
MW429.52 g/mol
LogP3.87
Rot. Bonds9

About tert-butyl 5-amino-6-hydroxy-2-(5-methyl-2-nitroanilino)-6-phenylhexanoate

tert-butyl 5-amino-6-hydroxy-2-(5-methyl-2-nitroanilino)-6-phenylhexanoate (PubChem CID 56984519) has the molecular formula C23H31N3O5 and a molecular weight of 429.52 g/mol. Its IUPAC name is tert-butyl 5-amino-6-hydroxy-2-(5-methyl-2-nitroanilino)-6-phenylhexanoate.

Molecular Properties

Compound Nametert-butyl 5-amino-6-hydroxy-2-(5-methyl-2-nitroanilino)-6-phenylhexanoate
PubChem CID56984519
Molecular FormulaC23H31N3O5
Molecular Weight429.52 g/mol
Exact Mass429.23
IUPAC Nametert-butyl 5-amino-6-hydroxy-2-(5-methyl-2-nitroanilino)-6-phenylhexanoate
SMILESCc1ccc([N+](=O)[O-])c(NC(CCC(N)C(O)c2ccccc2)C(=O)OC(C)(C)C)c1
InChIInChI=1S/C23H31N3O5/c1-15-10-13-20(26(29)30)19(14-15)25-18(22(28)31-23(2,3)4)12-11-17(24)21(27)16-8-6-5-7-9-16/h5-10,13-14,17-18,21,25,27H,11-12,24H2,1-4H3
InChIKeyKTQJLODPQKHHSJ-UHFFFAOYSA-N
XLogP3.87
TPSA127.72 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 53.87
H-Bond Donors ≤ 53
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'}

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Related Compounds

2-amino-5-(5-methyl-2-nitroanilino)-6-oxo-7-phenylheptanoic acid
CID 67838453
tert-butyl 5-amino-2-(2-nitroanilino)-5-oxopentanoate
CID 157356739
(E)-2-amino-5-(5-methyl-2-nitroanilino)-6-oxonon-7-enoic acid
CID 67838838
(E)-2-amino-5-(5-methyl-2-nitroanilino)-6-oxo-9-phenylnon-7-enoic acid
CID 67838178
2-amino-6-(furan-2-yl)-5-(5-methyl-2-nitroanilino)-6-oxohexanoic acid
CID 67838462
(2S)-2-amino-4-(5-methyl-2-nitroanilino)butanoic acid
CID 10491077
(2R)-2-(5-methyl-2-nitroanilino)propanoic acid
CID 120964446
ethyl 3-(5-methyl-2-nitroanilino)butanoate
CID 133363378
methyl 2-(5-methyl-2-nitroanilino)acetate
CID 58926520
tert-butyl 3-(5-methyl-2-nitroanilino)azetidine-1-carboxylate
CID 103748376
(2R)-3-methyl-2-(5-methyl-2-nitroanilino)butanamide
CID 97327394
4-amino-4-methyl-N-(5-methyl-2-nitrophenyl)pentanamide
CID 112557775

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-amino-6-hydroxy-2-(5-methyl-2-nitroanilino)-6-phenylhexanoate?
The IUPAC name of tert-butyl 5-amino-6-hydroxy-2-(5-methyl-2-nitroanilino)-6-phenylhexanoate (CID 56984519) is tert-butyl 5-amino-6-hydroxy-2-(5-methyl-2-nitroanilino)-6-phenylhexanoate.
What is the SMILES notation for tert-butyl 5-amino-6-hydroxy-2-(5-methyl-2-nitroanilino)-6-phenylhexanoate?
The canonical SMILES for tert-butyl 5-amino-6-hydroxy-2-(5-methyl-2-nitroanilino)-6-phenylhexanoate is Cc1ccc([N+](=O)[O-])c(NC(CCC(N)C(O)c2ccccc2)C(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl 5-amino-6-hydroxy-2-(5-methyl-2-nitroanilino)-6-phenylhexanoate?
The InChIKey is KTQJLODPQKHHSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O5/c1-15-10-13-20(26(29)30)19(14-15)25-18(22(28)31-23(2,3)4)12-11-17(24)21(27)16-8-6-5-7-9-16/h5-10,13-14,17-18,21,25,27H,11-12,24H2,1-4H3.
What are the key properties of tert-butyl 5-amino-6-hydroxy-2-(5-methyl-2-nitroanilino)-6-phenylhexanoate?
tert-butyl 5-amino-6-hydroxy-2-(5-methyl-2-nitroanilino)-6-phenylhexanoate has a molecular weight of 429.52 g/mol, XLogP of 3.87, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-amino-6-hydroxy-2-(5-methyl-2-nitroanilino)-6-phenylhexanoate is sourced from PubChem (CID 56984519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).