benzyl (2S)-2-amino-3-[4-(4-methylphenyl)-3-nitrophenyl]propanoate

C23H22N2O4 — CID 140972964

IUPACbenzyl (2S)-2-amino-3-[4-(4-methylphenyl)-3-nitrophenyl]propanoate
SMILESCc1ccc(-c2ccc(C[C@H](N)C(=O)OCc3ccccc3)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C23H22N2O4/c1-16-7-10-19(11-8-16)20-12-9-18(14-22(20)25(27)28)13-21(24)23(26)29-15-17-5-3-2-4-6-17/h2-12,14,21H,13,15,24H2,1H3/t21-/m0/s1
InChIKeyUTHYMOYFHPMPHO-NRFANRHFSA-N
MW390.44 g/mol
LogP4.18
Rot. Bonds7

About benzyl (2S)-2-amino-3-[4-(4-methylphenyl)-3-nitrophenyl]propanoate

benzyl (2S)-2-amino-3-[4-(4-methylphenyl)-3-nitrophenyl]propanoate (PubChem CID 140972964) has the molecular formula C23H22N2O4 and a molecular weight of 390.44 g/mol. Its IUPAC name is benzyl (2S)-2-amino-3-[4-(4-methylphenyl)-3-nitrophenyl]propanoate.

Molecular Properties

Compound Namebenzyl (2S)-2-amino-3-[4-(4-methylphenyl)-3-nitrophenyl]propanoate
PubChem CID140972964
Molecular FormulaC23H22N2O4
Molecular Weight390.44 g/mol
Exact Mass390.16
IUPAC Namebenzyl (2S)-2-amino-3-[4-(4-methylphenyl)-3-nitrophenyl]propanoate
SMILESCc1ccc(-c2ccc(C[C@H](N)C(=O)OCc3ccccc3)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C23H22N2O4/c1-16-7-10-19(11-8-16)20-12-9-18(14-22(20)25(27)28)13-21(24)23(26)29-15-17-5-3-2-4-6-17/h2-12,14,21H,13,15,24H2,1H3/t21-/m0/s1
InChIKeyUTHYMOYFHPMPHO-NRFANRHFSA-N
XLogP4.18
TPSA95.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 54.18
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

benzyl (2S)-2-amino-3-(4-methylphenyl)propanoate;hydrochloride
CID 139716246
ethyl 2-amino-3-(4-bromo-3-nitrophenyl)propanoate
CID 170885128
ethyl (2S)-2-amino-3-(4-hydroxy-3-nitrophenyl)propanoate;4-methylbenzenesulfonic acid
CID 87235623
benzyl (2S)-2-amino-3-(4-naphthalen-2-ylphenyl)propanoate
CID 54235669
2-amino-3-(4-hydroxy-3-nitrophenyl)propanoic acid;phenol
CID 175513731
(4-methoxyphenyl)methyl 2-amino-3-phenylpropanoate
CID 14760384
(4-phenylphenyl)methyl 3-methyl-4-nitrobenzoate
CID 18280819
benzyl 2-amino-3-(4-hydroxy-3-methoxyphenyl)propanoate;hydrochloride
CID 70209453
methyl (2R)-3-(3,4-dinitrophenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 25135866
ethyl 2-amino-3-(3-nitro-4-piperidin-1-ylphenyl)propanoate
CID 170884816
benzyl (2S)-2-amino-3-(3-fluorophenyl)propanoate;hydrochloride
CID 90281947
benzyl (2S)-2-amino-3-[3,4-bis(phenylmethoxycarbonyloxy)phenyl]propanoate
CID 102062435

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-amino-3-[4-(4-methylphenyl)-3-nitrophenyl]propanoate?
The IUPAC name of benzyl (2S)-2-amino-3-[4-(4-methylphenyl)-3-nitrophenyl]propanoate (CID 140972964) is benzyl (2S)-2-amino-3-[4-(4-methylphenyl)-3-nitrophenyl]propanoate.
What is the SMILES notation for benzyl (2S)-2-amino-3-[4-(4-methylphenyl)-3-nitrophenyl]propanoate?
The canonical SMILES for benzyl (2S)-2-amino-3-[4-(4-methylphenyl)-3-nitrophenyl]propanoate is Cc1ccc(-c2ccc(C[C@H](N)C(=O)OCc3ccccc3)cc2[N+](=O)[O-])cc1.
What is the InChIKey of benzyl (2S)-2-amino-3-[4-(4-methylphenyl)-3-nitrophenyl]propanoate?
The InChIKey is UTHYMOYFHPMPHO-NRFANRHFSA-N. The full InChI is InChI=1S/C23H22N2O4/c1-16-7-10-19(11-8-16)20-12-9-18(14-22(20)25(27)28)13-21(24)23(26)29-15-17-5-3-2-4-6-17/h2-12,14,21H,13,15,24H2,1H3/t21-/m0/s1.
What are the key properties of benzyl (2S)-2-amino-3-[4-(4-methylphenyl)-3-nitrophenyl]propanoate?
benzyl (2S)-2-amino-3-[4-(4-methylphenyl)-3-nitrophenyl]propanoate has a molecular weight of 390.44 g/mol, XLogP of 4.18, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-amino-3-[4-(4-methylphenyl)-3-nitrophenyl]propanoate is sourced from PubChem (CID 140972964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).