4-[[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylethyl)amino]methyl]-3-nitrobenzoic acid

C21H24N2O6 — CID 54197477

IUPAC4-[[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylethyl)amino]methyl]-3-nitrobenzoic acid
SMILESCC(C)(C)OC(=O)N(CCc1ccccc1)Cc1ccc(C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C21H24N2O6/c1-21(2,3)29-20(26)22(12-11-15-7-5-4-6-8-15)14-17-10-9-16(19(24)25)13-18(17)23(27)28/h4-10,13H,11-12,14H2,1-3H3,(H,24,25)
InChIKeyPMVZPOHVMCOCNQ-UHFFFAOYSA-N
MW400.43 g/mol
LogP4.27
Rot. Bonds7

About 4-[[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylethyl)amino]methyl]-3-nitrobenzoic acid

4-[[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylethyl)amino]methyl]-3-nitrobenzoic acid (PubChem CID 54197477) has the molecular formula C21H24N2O6 and a molecular weight of 400.43 g/mol. Its IUPAC name is 4-[[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylethyl)amino]methyl]-3-nitrobenzoic acid.

Molecular Properties

Compound Name4-[[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylethyl)amino]methyl]-3-nitrobenzoic acid
PubChem CID54197477
Molecular FormulaC21H24N2O6
Molecular Weight400.43 g/mol
Exact Mass400.16
IUPAC Name4-[[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylethyl)amino]methyl]-3-nitrobenzoic acid
SMILESCC(C)(C)OC(=O)N(CCc1ccccc1)Cc1ccc(C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C21H24N2O6/c1-21(2,3)29-20(26)22(12-11-15-7-5-4-6-8-15)14-17-10-9-16(19(24)25)13-18(17)23(27)28/h4-10,13H,11-12,14H2,1-3H3,(H,24,25)
InChIKeyPMVZPOHVMCOCNQ-UHFFFAOYSA-N
XLogP4.27
TPSA109.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

3-[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylethyl)amino]butan-2-yl]-4-nitrobenzenecarboperoxoic acid
CID 174344135
tert-butyl 3-nitro-4-[(2-phenylethylamino)methyl]benzoate
CID 22451780
2-[(4-fluoro-2-nitrophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
CID 68639140
5-[(4-bromo-2-nitrophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl acetate
CID 141255641
tert-butyl N-(2-hydroxy-2-phenylethyl)-N-[2-(2-nitrophenyl)ethyl]carbamate
CID 141402586
6-[4-[2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]pyridine-3-carboxylic acid
CID 141102959
3-[[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-nitrobenzoic acid
CID 70087450
3-nitro-4-[2-[(2-phenylacetyl)amino]ethyl]benzoic acid
CID 70140909
tert-butyl 2-[4-[4-[2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]sulfanylphenyl]acetate
CID 86592657
tert-butyl N-(3-iodopropyl)-N-(2-phenylethyl)carbamate
CID 167461030
nitro N-benzyl-N-(2-phenylethyl)carbamate
CID 175602568
dimethyl (E)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-2-[[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylethyl)amino]methyl]anilino]but-2-enedioate
CID 10370751

Frequently Asked Questions

What is the IUPAC name of 4-[[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylethyl)amino]methyl]-3-nitrobenzoic acid?
The IUPAC name of 4-[[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylethyl)amino]methyl]-3-nitrobenzoic acid (CID 54197477) is 4-[[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylethyl)amino]methyl]-3-nitrobenzoic acid.
What is the SMILES notation for 4-[[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylethyl)amino]methyl]-3-nitrobenzoic acid?
The canonical SMILES for 4-[[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylethyl)amino]methyl]-3-nitrobenzoic acid is CC(C)(C)OC(=O)N(CCc1ccccc1)Cc1ccc(C(=O)O)cc1[N+](=O)[O-].
What is the InChIKey of 4-[[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylethyl)amino]methyl]-3-nitrobenzoic acid?
The InChIKey is PMVZPOHVMCOCNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O6/c1-21(2,3)29-20(26)22(12-11-15-7-5-4-6-8-15)14-17-10-9-16(19(24)25)13-18(17)23(27)28/h4-10,13H,11-12,14H2,1-3H3,(H,24,25).
What are the key properties of 4-[[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylethyl)amino]methyl]-3-nitrobenzoic acid?
4-[[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylethyl)amino]methyl]-3-nitrobenzoic acid has a molecular weight of 400.43 g/mol, XLogP of 4.27, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylethyl)amino]methyl]-3-nitrobenzoic acid is sourced from PubChem (CID 54197477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).