2-amino-3-[2-butoxycarbonyl-4-(2,2-dimethylpropanoyloxy)phenyl]propanoic acid

C19H27NO6 — CID 139687085

IUPAC2-amino-3-[2-butoxycarbonyl-4-(2,2-dimethylpropanoyloxy)phenyl]propanoic acid
SMILESCCCCOC(=O)c1cc(OC(=O)C(C)(C)C)ccc1CC(N)C(=O)O
InChIInChI=1S/C19H27NO6/c1-5-6-9-25-17(23)14-11-13(26-18(24)19(2,3)4)8-7-12(14)10-15(20)16(21)22/h7-8,11,15H,5-6,9-10,20H2,1-4H3,(H,21,22)
InChIKeyKEOVLQZMCKEGNW-UHFFFAOYSA-N
MW365.43 g/mol
LogP2.55
Rot. Bonds8

About 2-amino-3-[2-butoxycarbonyl-4-(2,2-dimethylpropanoyloxy)phenyl]propanoic acid

2-amino-3-[2-butoxycarbonyl-4-(2,2-dimethylpropanoyloxy)phenyl]propanoic acid (PubChem CID 139687085) has the molecular formula C19H27NO6 and a molecular weight of 365.43 g/mol. Its IUPAC name is 2-amino-3-[2-butoxycarbonyl-4-(2,2-dimethylpropanoyloxy)phenyl]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[2-butoxycarbonyl-4-(2,2-dimethylpropanoyloxy)phenyl]propanoic acid
PubChem CID139687085
Molecular FormulaC19H27NO6
Molecular Weight365.43 g/mol
Exact Mass365.18
IUPAC Name2-amino-3-[2-butoxycarbonyl-4-(2,2-dimethylpropanoyloxy)phenyl]propanoic acid
SMILESCCCCOC(=O)c1cc(OC(=O)C(C)(C)C)ccc1CC(N)C(=O)O
InChIInChI=1S/C19H27NO6/c1-5-6-9-25-17(23)14-11-13(26-18(24)19(2,3)4)8-7-12(14)10-15(20)16(21)22/h7-8,11,15H,5-6,9-10,20H2,1-4H3,(H,21,22)
InChIKeyKEOVLQZMCKEGNW-UHFFFAOYSA-N
XLogP2.55
TPSA115.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

butyl 2-[2-amino-3-[2-(2-amino-1-hydroxy-2-oxo-1-phenylethyl)phenoxy]-3-oxopropyl]-5-(2,2-dimethylpropanoyloxy)benzoate
CID 139687090
2-amino-3-[4-(2,2-dimethylpropanoyloxy)phenyl]propanoic acid
CID 10264836
benzene;dibutyl benzene-1,2-dicarboxylate
CID 19818080
dibutyl benzene-1,2-dicarboxylate;2-methylpropanoic acid;2,2,4-trimethylpentane-1,3-diol
CID 67537114
(2S)-2-amino-3-(4-undecoxyphenyl)propanoic acid
CID 102330984
dibutyl benzene-1,2-dicarboxylate
CID 69108201
2-amino-3-(2-bromo-4-methoxyphenyl)propanoic acid
CID 82626061
(2S)-2-amino-3-[2-fluoro-4-(trifluoromethoxy)phenyl]propanoic acid
CID 97109406
dioctyl 4-(trifluoromethylsulfonyloxy)benzene-1,2-dicarboxylate
CID 19089339
dibutyl 2,5-dihydroxybenzene-1,4-dicarboxylate
CID 11109672
2-amino-3-(5-amino-2-octoxyphenyl)propanoic acid
CID 21127243
(2S)-2-amino-3-[2-bromo-4-(trifluoromethoxy)phenyl]propanoic acid
CID 165357050

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[2-butoxycarbonyl-4-(2,2-dimethylpropanoyloxy)phenyl]propanoic acid?
The IUPAC name of 2-amino-3-[2-butoxycarbonyl-4-(2,2-dimethylpropanoyloxy)phenyl]propanoic acid (CID 139687085) is 2-amino-3-[2-butoxycarbonyl-4-(2,2-dimethylpropanoyloxy)phenyl]propanoic acid.
What is the SMILES notation for 2-amino-3-[2-butoxycarbonyl-4-(2,2-dimethylpropanoyloxy)phenyl]propanoic acid?
The canonical SMILES for 2-amino-3-[2-butoxycarbonyl-4-(2,2-dimethylpropanoyloxy)phenyl]propanoic acid is CCCCOC(=O)c1cc(OC(=O)C(C)(C)C)ccc1CC(N)C(=O)O.
What is the InChIKey of 2-amino-3-[2-butoxycarbonyl-4-(2,2-dimethylpropanoyloxy)phenyl]propanoic acid?
The InChIKey is KEOVLQZMCKEGNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO6/c1-5-6-9-25-17(23)14-11-13(26-18(24)19(2,3)4)8-7-12(14)10-15(20)16(21)22/h7-8,11,15H,5-6,9-10,20H2,1-4H3,(H,21,22).
What are the key properties of 2-amino-3-[2-butoxycarbonyl-4-(2,2-dimethylpropanoyloxy)phenyl]propanoic acid?
2-amino-3-[2-butoxycarbonyl-4-(2,2-dimethylpropanoyloxy)phenyl]propanoic acid has a molecular weight of 365.43 g/mol, XLogP of 2.55, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[2-butoxycarbonyl-4-(2,2-dimethylpropanoyloxy)phenyl]propanoic acid is sourced from PubChem (CID 139687085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).