4-tert-butyl-N-[(2S)-1-[(2-hydroxy-5-nitrophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]benzamide

C23H29N3O5 — CID 9155055

IUPAC4-tert-butyl-N-[(2S)-1-[(2-hydroxy-5-nitrophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]benzamide
SMILESCC(C)[C@H](NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)NCc1cc([N+](=O)[O-])ccc1O
InChIInChI=1S/C23H29N3O5/c1-14(2)20(25-21(28)15-6-8-17(9-7-15)23(3,4)5)22(29)24-13-16-12-18(26(30)31)10-11-19(16)27/h6-12,14,20,27H,13H2,1-5H3,(H,24,29)(H,25,28)/t20-/m0/s1
InChIKeyJSEDDOXLRTWFKH-FQEVSTJZSA-N
MW427.50 g/mol
LogP3.67
Rot. Bonds7

About 4-tert-butyl-N-[(2S)-1-[(2-hydroxy-5-nitrophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]benzamide

4-tert-butyl-N-[(2S)-1-[(2-hydroxy-5-nitrophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]benzamide (PubChem CID 9155055) has the molecular formula C23H29N3O5 and a molecular weight of 427.50 g/mol. Its IUPAC name is 4-tert-butyl-N-[(2S)-1-[(2-hydroxy-5-nitrophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[(2S)-1-[(2-hydroxy-5-nitrophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]benzamide
PubChem CID9155055
Molecular FormulaC23H29N3O5
Molecular Weight427.50 g/mol
Exact Mass427.21
IUPAC Name4-tert-butyl-N-[(2S)-1-[(2-hydroxy-5-nitrophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]benzamide
SMILESCC(C)[C@H](NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)NCc1cc([N+](=O)[O-])ccc1O
InChIInChI=1S/C23H29N3O5/c1-14(2)20(25-21(28)15-6-8-17(9-7-15)23(3,4)5)22(29)24-13-16-12-18(26(30)31)10-11-19(16)27/h6-12,14,20,27H,13H2,1-5H3,(H,24,29)(H,25,28)/t20-/m0/s1
InChIKeyJSEDDOXLRTWFKH-FQEVSTJZSA-N
XLogP3.67
TPSA121.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 53.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', '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

4-tert-butyl-N-[1-[2-(3,4-dihydroxyphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 112771440
4-tert-butyl-N-[(2S)-1-(3-hydroxypropylamino)-3-methyl-1-oxobutan-2-yl]benzamide
CID 98001662
N-[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-3-methyl-1-oxobutan-2-yl]-4-tert-butylbenzamide
CID 2088469
3-methyl-2-[(4-nitrobenzoyl)amino]butanoic acid
CID 3588676
4-nitro-2-[(propan-2-ylamino)methyl]phenol
CID 42801427
N-[(2R)-3-methyl-1-oxo-1-(propylamino)butan-2-yl]-3,5-dinitrobenzamide
CID 14440645
3-[[2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoyl]amino]-2-methylpropanoic acid
CID 119237337
2-[[[(3R)-2,2-dimethylpentan-3-yl]amino]methyl]-4-nitrophenol
CID 58581757
4-ethoxy-N-[3-methyl-1-[(2-nitrophenyl)methylamino]-1-oxobutan-2-yl]benzamide
CID 55798752
2-[[[(2S)-2-hydroxypropyl]amino]methyl]-4-nitrophenol
CID 96908587
4-tert-butyl-N-[3-methyl-1-oxo-1-[[4-(propan-2-ylcarbamoylamino)phenyl]methylamino]butan-2-yl]benzamide
CID 55693805
4-ethoxy-N-[2-[(2-hydroxy-5-nitrophenyl)methylamino]-2-oxoethyl]benzamide
CID 46521637

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[(2S)-1-[(2-hydroxy-5-nitrophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]benzamide?
The IUPAC name of 4-tert-butyl-N-[(2S)-1-[(2-hydroxy-5-nitrophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]benzamide (CID 9155055) is 4-tert-butyl-N-[(2S)-1-[(2-hydroxy-5-nitrophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[(2S)-1-[(2-hydroxy-5-nitrophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[(2S)-1-[(2-hydroxy-5-nitrophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]benzamide is CC(C)[C@H](NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)NCc1cc([N+](=O)[O-])ccc1O.
What is the InChIKey of 4-tert-butyl-N-[(2S)-1-[(2-hydroxy-5-nitrophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]benzamide?
The InChIKey is JSEDDOXLRTWFKH-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H29N3O5/c1-14(2)20(25-21(28)15-6-8-17(9-7-15)23(3,4)5)22(29)24-13-16-12-18(26(30)31)10-11-19(16)27/h6-12,14,20,27H,13H2,1-5H3,(H,24,29)(H,25,28)/t20-/m0/s1.
What are the key properties of 4-tert-butyl-N-[(2S)-1-[(2-hydroxy-5-nitrophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]benzamide?
4-tert-butyl-N-[(2S)-1-[(2-hydroxy-5-nitrophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]benzamide has a molecular weight of 427.50 g/mol, XLogP of 3.67, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[(2S)-1-[(2-hydroxy-5-nitrophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 9155055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).