3-(5-amino-2-methoxyphenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid

C16H24N2O5 — CID 118276903

IUPAC3-(5-amino-2-methoxyphenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
SMILESCOc1ccc(N)cc1C(CNC(=O)OC(C)(C)C)CC(=O)O
InChIInChI=1S/C16H24N2O5/c1-16(2,3)23-15(21)18-9-10(7-14(19)20)12-8-11(17)5-6-13(12)22-4/h5-6,8,10H,7,9,17H2,1-4H3,(H,18,21)(H,19,20)
InChIKeyUNQSGVFCVDHNBJ-UHFFFAOYSA-N
MW324.38 g/mol
LogP2.36
Rot. Bonds6

About 3-(5-amino-2-methoxyphenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid

3-(5-amino-2-methoxyphenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid (PubChem CID 118276903) has the molecular formula C16H24N2O5 and a molecular weight of 324.38 g/mol. Its IUPAC name is 3-(5-amino-2-methoxyphenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid.

Molecular Properties

Compound Name3-(5-amino-2-methoxyphenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
PubChem CID118276903
Molecular FormulaC16H24N2O5
Molecular Weight324.38 g/mol
Exact Mass324.17
IUPAC Name3-(5-amino-2-methoxyphenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
SMILESCOc1ccc(N)cc1C(CNC(=O)OC(C)(C)C)CC(=O)O
InChIInChI=1S/C16H24N2O5/c1-16(2,3)23-15(21)18-9-10(7-14(19)20)12-8-11(17)5-6-13(12)22-4/h5-6,8,10H,7,9,17H2,1-4H3,(H,18,21)(H,19,20)
InChIKeyUNQSGVFCVDHNBJ-UHFFFAOYSA-N
XLogP2.36
TPSA110.88 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(2-hydroxyphenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 167714337
tert-butyl N-[3-(3-aminophenyl)-2-(2-methoxyphenyl)propyl]carbamate
CID 174734981
3-(5-hydroxy-2-methylphenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 118276889
3-(5-amino-2-methoxyphenyl)butanoic acid
CID 84676824
tert-butyl N-[2-[(5-amino-2-methoxybenzoyl)amino]ethyl]carbamate
CID 104932681
3-(2-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 44630853
(5-amino-2-methoxyphenyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 146315153
tert-butyl N-[2-(5-amino-2-methoxyphenyl)propan-2-yl]carbamate
CID 22981126
3-(3-chlorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 146289120
(3S)-3-(3,4-dimethoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 7010139
methyl 5-amino-2-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]benzoate
CID 170832798
tert-butyl N-[2,3-dihydroxy-3-(2-methoxy-5-nitrophenyl)propyl]carbamate
CID 170832834

Frequently Asked Questions

What is the IUPAC name of 3-(5-amino-2-methoxyphenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The IUPAC name of 3-(5-amino-2-methoxyphenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid (CID 118276903) is 3-(5-amino-2-methoxyphenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid.
What is the SMILES notation for 3-(5-amino-2-methoxyphenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The canonical SMILES for 3-(5-amino-2-methoxyphenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid is COc1ccc(N)cc1C(CNC(=O)OC(C)(C)C)CC(=O)O.
What is the InChIKey of 3-(5-amino-2-methoxyphenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The InChIKey is UNQSGVFCVDHNBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O5/c1-16(2,3)23-15(21)18-9-10(7-14(19)20)12-8-11(17)5-6-13(12)22-4/h5-6,8,10H,7,9,17H2,1-4H3,(H,18,21)(H,19,20).
What are the key properties of 3-(5-amino-2-methoxyphenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
3-(5-amino-2-methoxyphenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid has a molecular weight of 324.38 g/mol, XLogP of 2.36, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-amino-2-methoxyphenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid is sourced from PubChem (CID 118276903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).