benzyl (2S)-3-(4-hydroxy-3-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C21H24N2O7 — CID 20583072

IUPACbenzyl (2S)-3-(4-hydroxy-3-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccc(O)c([N+](=O)[O-])c1)C(=O)OCc1ccccc1
InChIInChI=1S/C21H24N2O7/c1-21(2,3)30-20(26)22-16(19(25)29-13-14-7-5-4-6-8-14)11-15-9-10-18(24)17(12-15)23(27)28/h4-10,12,16,24H,11,13H2,1-3H3,(H,22,26)/t16-/m0/s1
InChIKeyGKIUZGPZTGBQDN-INIZCTEOSA-N
MW416.43 g/mol
LogP3.48
Rot. Bonds7

About benzyl (2S)-3-(4-hydroxy-3-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

benzyl (2S)-3-(4-hydroxy-3-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 20583072) has the molecular formula C21H24N2O7 and a molecular weight of 416.43 g/mol. Its IUPAC name is benzyl (2S)-3-(4-hydroxy-3-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Namebenzyl (2S)-3-(4-hydroxy-3-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID20583072
Molecular FormulaC21H24N2O7
Molecular Weight416.43 g/mol
Exact Mass416.16
IUPAC Namebenzyl (2S)-3-(4-hydroxy-3-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccc(O)c([N+](=O)[O-])c1)C(=O)OCc1ccccc1
InChIInChI=1S/C21H24N2O7/c1-21(2,3)30-20(26)22-16(19(25)29-13-14-7-5-4-6-8-14)11-15-9-10-18(24)17(12-15)23(27)28/h4-10,12,16,24H,11,13H2,1-3H3,(H,22,26)/t16-/m0/s1
InChIKeyGKIUZGPZTGBQDN-INIZCTEOSA-N
XLogP3.48
TPSA128.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.43
LogP ≤ 53.48
H-Bond Donors ≤ 52
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

ethyl 3-(4-hydroxy-3-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 22571770
methyl (2R,5S)-2-benzyl-6-(4-hydroxy-3-nitrophenyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohexanoate
CID 160779487
(2S)-2-[[(2S)-3-(4-hydroxy-3-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 164680591
benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-2-ylpropanoate
CID 86751289
benzyl (2S)-3-(3-aminophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 155724687
benzyl (2S)-3-(4-aminophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 70116510
benzyl 3-[3,4-bis(phenylmethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 18627050
benzyl (2S)-3-(4-amino-3-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 58746513
methyl (2R)-3-(3-hydroxy-4-nitrophenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 25135996
methyl (2R)-3-(3,4-dinitrophenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 25135866
benzyl 4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl]benzoate
CID 10743639
methyl 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl]benzoate
CID 14334485

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-3-(4-hydroxy-3-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of benzyl (2S)-3-(4-hydroxy-3-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 20583072) is benzyl (2S)-3-(4-hydroxy-3-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for benzyl (2S)-3-(4-hydroxy-3-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for benzyl (2S)-3-(4-hydroxy-3-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is CC(C)(C)OC(=O)N[C@@H](Cc1ccc(O)c([N+](=O)[O-])c1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-3-(4-hydroxy-3-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is GKIUZGPZTGBQDN-INIZCTEOSA-N. The full InChI is InChI=1S/C21H24N2O7/c1-21(2,3)30-20(26)22-16(19(25)29-13-14-7-5-4-6-8-14)11-15-9-10-18(24)17(12-15)23(27)28/h4-10,12,16,24H,11,13H2,1-3H3,(H,22,26)/t16-/m0/s1.
What are the key properties of benzyl (2S)-3-(4-hydroxy-3-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
benzyl (2S)-3-(4-hydroxy-3-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 416.43 g/mol, XLogP of 3.48, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-3-(4-hydroxy-3-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 20583072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).