methyl 3-(4-aminophenyl)-2-(phenylmethoxycarbonylamino)propanoate

C18H20N2O4 — CID 118308465

IUPACmethyl 3-(4-aminophenyl)-2-(phenylmethoxycarbonylamino)propanoate
SMILESCOC(=O)C(Cc1ccc(N)cc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C18H20N2O4/c1-23-17(21)16(11-13-7-9-15(19)10-8-13)20-18(22)24-12-14-5-3-2-4-6-14/h2-10,16H,11-12,19H2,1H3,(H,20,22)
InChIKeyWYCXRVYXTISOPH-UHFFFAOYSA-N
MW328.37 g/mol
LogP2.28
Rot. Bonds6

About methyl 3-(4-aminophenyl)-2-(phenylmethoxycarbonylamino)propanoate

methyl 3-(4-aminophenyl)-2-(phenylmethoxycarbonylamino)propanoate (PubChem CID 118308465) has the molecular formula C18H20N2O4 and a molecular weight of 328.37 g/mol. Its IUPAC name is methyl 3-(4-aminophenyl)-2-(phenylmethoxycarbonylamino)propanoate.

Molecular Properties

Compound Namemethyl 3-(4-aminophenyl)-2-(phenylmethoxycarbonylamino)propanoate
PubChem CID118308465
Molecular FormulaC18H20N2O4
Molecular Weight328.37 g/mol
Exact Mass328.14
IUPAC Namemethyl 3-(4-aminophenyl)-2-(phenylmethoxycarbonylamino)propanoate
SMILESCOC(=O)C(Cc1ccc(N)cc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C18H20N2O4/c1-23-17(21)16(11-13-7-9-15(19)10-8-13)20-18(22)24-12-14-5-3-2-4-6-14/h2-10,16H,11-12,19H2,1H3,(H,20,22)
InChIKeyWYCXRVYXTISOPH-UHFFFAOYSA-N
XLogP2.28
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

methyl 3-phenyl-2-[(4-phenylphenyl)methoxycarbonylamino]propanoate
CID 12990920
methyl 3-[4-(hydroxymethyl)phenyl]-2-(phenylmethoxycarbonylamino)propanoate
CID 67401665
methyl 3-(4-ethylphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 59585305
(2S)-3-(4-aminophenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 22309274
methyl (2S)-2-[[(2R)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoate
CID 92643296
benzyl 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 4283517
methyl 3-(4-methoxyphenyl)-2-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 141457843
methyl 3-(3,4-dimethylphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 18736717
benzyl (3R)-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoate
CID 26791006
methyl (2S)-3-(4-butoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 68523256
benzyl (2S)-3-(4-aminophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 70116510
benzyl 3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 13169996

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-aminophenyl)-2-(phenylmethoxycarbonylamino)propanoate?
The IUPAC name of methyl 3-(4-aminophenyl)-2-(phenylmethoxycarbonylamino)propanoate (CID 118308465) is methyl 3-(4-aminophenyl)-2-(phenylmethoxycarbonylamino)propanoate.
What is the SMILES notation for methyl 3-(4-aminophenyl)-2-(phenylmethoxycarbonylamino)propanoate?
The canonical SMILES for methyl 3-(4-aminophenyl)-2-(phenylmethoxycarbonylamino)propanoate is COC(=O)C(Cc1ccc(N)cc1)NC(=O)OCc1ccccc1.
What is the InChIKey of methyl 3-(4-aminophenyl)-2-(phenylmethoxycarbonylamino)propanoate?
The InChIKey is WYCXRVYXTISOPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O4/c1-23-17(21)16(11-13-7-9-15(19)10-8-13)20-18(22)24-12-14-5-3-2-4-6-14/h2-10,16H,11-12,19H2,1H3,(H,20,22).
What are the key properties of methyl 3-(4-aminophenyl)-2-(phenylmethoxycarbonylamino)propanoate?
methyl 3-(4-aminophenyl)-2-(phenylmethoxycarbonylamino)propanoate has a molecular weight of 328.37 g/mol, XLogP of 2.28, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-aminophenyl)-2-(phenylmethoxycarbonylamino)propanoate is sourced from PubChem (CID 118308465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).