methyl 3-(4-aminophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C15H22N2O4 — CID 22227788

IUPACmethyl 3-(4-aminophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOC(=O)C(Cc1ccc(N)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C15H22N2O4/c1-15(2,3)21-14(19)17-12(13(18)20-4)9-10-5-7-11(16)8-6-10/h5-8,12H,9,16H2,1-4H3,(H,17,19)
InChIKeyUUSXEIQYCSXKPN-UHFFFAOYSA-N
MW294.35 g/mol
LogP1.88
Rot. Bonds4

About methyl 3-(4-aminophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

methyl 3-(4-aminophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 22227788) has the molecular formula C15H22N2O4 and a molecular weight of 294.35 g/mol. Its IUPAC name is methyl 3-(4-aminophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-(4-aminophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID22227788
Molecular FormulaC15H22N2O4
Molecular Weight294.35 g/mol
Exact Mass294.16
IUPAC Namemethyl 3-(4-aminophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOC(=O)C(Cc1ccc(N)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C15H22N2O4/c1-15(2,3)21-14(19)17-12(13(18)20-4)9-10-5-7-11(16)8-6-10/h5-8,12H,9,16H2,1-4H3,(H,17,19)
InChIKeyUUSXEIQYCSXKPN-UHFFFAOYSA-N
XLogP1.88
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 51.88
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 N-{3-methyl-5-[(4-methylphenyl)amino]-5-oxopentanoyl}phenylalaninate
CID 16467950
(2S)-3-(4-aminophenyl)-2-{[(tert-butoxy)carbonyl]amino}propanoic acid
CID 2761482
N-(tert-Butoxycarbonyl)-4-nitro-L-phenylalanine
CID 7021882
(S)-4-(4-Aminobenzyl)oxazolidin-2-one
CID 7099156
Boc-L-phenylalanine methyl ester
CID 9882138
N-{4-[(2S)-2-{[(tert-butoxy)carbonyl]amino}-2-(methylcarbamoyl)ethyl]phenyl}sulfamic acid
CID 10090732
2-(7-Hydroxycarbamoyl-heptanoylamino)-3-(4-nitro-phenyl)-propionic acid methyl ester
CID 11079781
H-Phe(4-NH2)-Lys-Leu-Lys-OH
CID 122177299
(S)-3-Phenyl-2-(3-p-tolyl-ureido)-propionic acid methyl ester
CID 940803
Giganticine
CID 10850332
N-Boc-4-iodophenylalanine methylester
CID 10319078
Boc-4-azido-L-phenylalanine
CID 11243693

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-aminophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of methyl 3-(4-aminophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 22227788) is methyl 3-(4-aminophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for methyl 3-(4-aminophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for methyl 3-(4-aminophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is COC(=O)C(Cc1ccc(N)cc1)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl 3-(4-aminophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is UUSXEIQYCSXKPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O4/c1-15(2,3)21-14(19)17-12(13(18)20-4)9-10-5-7-11(16)8-6-10/h5-8,12H,9,16H2,1-4H3,(H,17,19).
What are the key properties of methyl 3-(4-aminophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
methyl 3-(4-aminophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 294.35 g/mol, XLogP of 1.88, 4 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-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 22227788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).