methyl (2S)-2-(naphthalene-1-carbonylamino)-3-(4-nitrophenyl)propanoate

C21H18N2O5 — CID 10474776

IUPACmethyl (2S)-2-(naphthalene-1-carbonylamino)-3-(4-nitrophenyl)propanoate
SMILESCOC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)c1cccc2ccccc12
InChIInChI=1S/C21H18N2O5/c1-28-21(25)19(13-14-9-11-16(12-10-14)23(26)27)22-20(24)18-8-4-6-15-5-2-3-7-17(15)18/h2-12,19H,13H2,1H3,(H,22,24)/t19-/m0/s1
InChIKeyVMFGCGRAIBLAFY-IBGZPJMESA-N
MW378.38 g/mol
LogP3.26
Rot. Bonds6

About methyl (2S)-2-(naphthalene-1-carbonylamino)-3-(4-nitrophenyl)propanoate

methyl (2S)-2-(naphthalene-1-carbonylamino)-3-(4-nitrophenyl)propanoate (PubChem CID 10474776) has the molecular formula C21H18N2O5 and a molecular weight of 378.38 g/mol. Its IUPAC name is methyl (2S)-2-(naphthalene-1-carbonylamino)-3-(4-nitrophenyl)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-(naphthalene-1-carbonylamino)-3-(4-nitrophenyl)propanoate
PubChem CID10474776
Molecular FormulaC21H18N2O5
Molecular Weight378.38 g/mol
Exact Mass378.12
IUPAC Namemethyl (2S)-2-(naphthalene-1-carbonylamino)-3-(4-nitrophenyl)propanoate
SMILESCOC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)c1cccc2ccccc12
InChIInChI=1S/C21H18N2O5/c1-28-21(25)19(13-14-9-11-16(12-10-14)23(26)27)22-20(24)18-8-4-6-15-5-2-3-7-17(15)18/h2-12,19H,13H2,1H3,(H,22,24)/t19-/m0/s1
InChIKeyVMFGCGRAIBLAFY-IBGZPJMESA-N
XLogP3.26
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.38
LogP ≤ 53.26
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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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(naphthalene-1-carbonylamino)-3-(4-nitrophenyl)propanoate?
The IUPAC name of methyl (2S)-2-(naphthalene-1-carbonylamino)-3-(4-nitrophenyl)propanoate (CID 10474776) is methyl (2S)-2-(naphthalene-1-carbonylamino)-3-(4-nitrophenyl)propanoate.
What is the SMILES notation for methyl (2S)-2-(naphthalene-1-carbonylamino)-3-(4-nitrophenyl)propanoate?
The canonical SMILES for methyl (2S)-2-(naphthalene-1-carbonylamino)-3-(4-nitrophenyl)propanoate is COC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)c1cccc2ccccc12.
What is the InChIKey of methyl (2S)-2-(naphthalene-1-carbonylamino)-3-(4-nitrophenyl)propanoate?
The InChIKey is VMFGCGRAIBLAFY-IBGZPJMESA-N. The full InChI is InChI=1S/C21H18N2O5/c1-28-21(25)19(13-14-9-11-16(12-10-14)23(26)27)22-20(24)18-8-4-6-15-5-2-3-7-17(15)18/h2-12,19H,13H2,1H3,(H,22,24)/t19-/m0/s1.
What are the key properties of methyl (2S)-2-(naphthalene-1-carbonylamino)-3-(4-nitrophenyl)propanoate?
methyl (2S)-2-(naphthalene-1-carbonylamino)-3-(4-nitrophenyl)propanoate has a molecular weight of 378.38 g/mol, XLogP of 3.26, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(naphthalene-1-carbonylamino)-3-(4-nitrophenyl)propanoate is sourced from PubChem (CID 10474776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).