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

C15H22N2O5 — CID 74420495

IUPACmethyl 3-(3-aminophenyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOC(=O)C(O)C(NC(=O)OC(C)(C)C)c1cccc(N)c1
InChIInChI=1S/C15H22N2O5/c1-15(2,3)22-14(20)17-11(12(18)13(19)21-4)9-6-5-7-10(16)8-9/h5-8,11-12,18H,16H2,1-4H3,(H,17,20)
InChIKeyGCWFXBOJZRXZLS-UHFFFAOYSA-N
MW310.35 g/mol
LogP1.37
Rot. Bonds4

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

methyl 3-(3-aminophenyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 74420495) has the molecular formula C15H22N2O5 and a molecular weight of 310.35 g/mol. Its IUPAC name is methyl 3-(3-aminophenyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-(3-aminophenyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID74420495
Molecular FormulaC15H22N2O5
Molecular Weight310.35 g/mol
Exact Mass310.15
IUPAC Namemethyl 3-(3-aminophenyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOC(=O)C(O)C(NC(=O)OC(C)(C)C)c1cccc(N)c1
InChIInChI=1S/C15H22N2O5/c1-15(2,3)22-14(20)17-11(12(18)13(19)21-4)9-6-5-7-10(16)8-9/h5-8,11-12,18H,16H2,1-4H3,(H,17,20)
InChIKeyGCWFXBOJZRXZLS-UHFFFAOYSA-N
XLogP1.37
TPSA110.88 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 51.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

methyl (2S,3S)-3-(3-aminophenyl)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 124667920
(2R,3R)-3-(3-fluorophenyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 2762301
(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 7010686
tert-butyl N-(2-amino-2-hydroxy-1-phenylethyl)carbamate
CID 20805642
tert-butyl N-[2,3-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1,4-diphenylbutyl]carbamate
CID 15294700
tert-butyl N-[2-[2-(3-aminophenyl)propanoylamino]ethyl]carbamate
CID 106591886
methyl (3R,4S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoate
CID 56636219
methyl (2S,3R)-2-hydroxy-3-(2-methoxyquinolin-8-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 90149690
tert-butyl N-[(1R,2R)-2-amino-1-phenylpropyl]carbamate
CID 102077726
tert-butyl N-[(1R)-1-(3-methoxyphenyl)ethyl]carbamate
CID 56955216
tert-butyl N-[(2S)-1-hydroxy-1-(3-methoxyphenyl)propan-2-yl]carbamate
CID 70799961
methyl 2,3-dihydroxy-3-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]propanoate
CID 171865086

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-aminophenyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of methyl 3-(3-aminophenyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 74420495) is methyl 3-(3-aminophenyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for methyl 3-(3-aminophenyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for methyl 3-(3-aminophenyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is COC(=O)C(O)C(NC(=O)OC(C)(C)C)c1cccc(N)c1.
What is the InChIKey of methyl 3-(3-aminophenyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is GCWFXBOJZRXZLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O5/c1-15(2,3)22-14(20)17-11(12(18)13(19)21-4)9-6-5-7-10(16)8-9/h5-8,11-12,18H,16H2,1-4H3,(H,17,20).
What are the key properties of methyl 3-(3-aminophenyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
methyl 3-(3-aminophenyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 310.35 g/mol, XLogP of 1.37, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-aminophenyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 74420495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).