2-amino-4-[amino(phenyl)methoxy]-2-butoxycarbonyl-4-oxobutanoic acid

C16H22N2O6 — CID 174375229

IUPAC2-amino-4-[amino(phenyl)methoxy]-2-butoxycarbonyl-4-oxobutanoic acid
SMILESCCCCOC(=O)C(N)(CC(=O)OC(N)c1ccccc1)C(=O)O
InChIInChI=1S/C16H22N2O6/c1-2-3-9-23-15(22)16(18,14(20)21)10-12(19)24-13(17)11-7-5-4-6-8-11/h4-8,13H,2-3,9-10,17-18H2,1H3,(H,20,21)
InChIKeyWMNFCWJPHWVDIN-UHFFFAOYSA-N
MW338.36 g/mol
LogP0.70
Rot. Bonds9

About 2-amino-4-[amino(phenyl)methoxy]-2-butoxycarbonyl-4-oxobutanoic acid

2-amino-4-[amino(phenyl)methoxy]-2-butoxycarbonyl-4-oxobutanoic acid (PubChem CID 174375229) has the molecular formula C16H22N2O6 and a molecular weight of 338.36 g/mol. Its IUPAC name is 2-amino-4-[amino(phenyl)methoxy]-2-butoxycarbonyl-4-oxobutanoic acid.

Molecular Properties

Compound Name2-amino-4-[amino(phenyl)methoxy]-2-butoxycarbonyl-4-oxobutanoic acid
PubChem CID174375229
Molecular FormulaC16H22N2O6
Molecular Weight338.36 g/mol
Exact Mass338.15
IUPAC Name2-amino-4-[amino(phenyl)methoxy]-2-butoxycarbonyl-4-oxobutanoic acid
SMILESCCCCOC(=O)C(N)(CC(=O)OC(N)c1ccccc1)C(=O)O
InChIInChI=1S/C16H22N2O6/c1-2-3-9-23-15(22)16(18,14(20)21)10-12(19)24-13(17)11-7-5-4-6-8-11/h4-8,13H,2-3,9-10,17-18H2,1H3,(H,20,21)
InChIKeyWMNFCWJPHWVDIN-UHFFFAOYSA-N
XLogP0.70
TPSA141.94 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 50.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

butyl 2,2-dibromo-2-phenylacetate
CID 67401521
2-amino-3-butoxy-2-[(3-hydroxyphenyl)methyl]-3-oxopropanoic acid
CID 151679452
dibutyl 2-phenyl-2-propan-2-ylpropanedioate
CID 118088461
dibutyl 2-chloro-2-phenylpropanedioate
CID 19073801
butyl 2,2-dimethyl-3-(1-phenylethylsulfanyl)propanoate
CID 176571481
butyl 3-amino-2-hydroxy-2-phenylpropanoate
CID 54483701
butyl (2R)-3,3-dimethyl-2-phenylbutanoate
CID 66805431
2-amino-3-benzyl-2-butoxycarbonylbutanedioic acid
CID 18628313
(2R)-3-butoxy-3-oxo-2-phenylpropanoic acid
CID 129385176
argon;butyl 2-phenyl-2-sulfanylacetate
CID 161381761
(3S)-5-butoxy-5-oxo-3-phenylpentanoic acid
CID 45116505
pentyl 3-amino-3-phenylpropanoate;hydrochloride
CID 3071047

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[amino(phenyl)methoxy]-2-butoxycarbonyl-4-oxobutanoic acid?
The IUPAC name of 2-amino-4-[amino(phenyl)methoxy]-2-butoxycarbonyl-4-oxobutanoic acid (CID 174375229) is 2-amino-4-[amino(phenyl)methoxy]-2-butoxycarbonyl-4-oxobutanoic acid.
What is the SMILES notation for 2-amino-4-[amino(phenyl)methoxy]-2-butoxycarbonyl-4-oxobutanoic acid?
The canonical SMILES for 2-amino-4-[amino(phenyl)methoxy]-2-butoxycarbonyl-4-oxobutanoic acid is CCCCOC(=O)C(N)(CC(=O)OC(N)c1ccccc1)C(=O)O.
What is the InChIKey of 2-amino-4-[amino(phenyl)methoxy]-2-butoxycarbonyl-4-oxobutanoic acid?
The InChIKey is WMNFCWJPHWVDIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O6/c1-2-3-9-23-15(22)16(18,14(20)21)10-12(19)24-13(17)11-7-5-4-6-8-11/h4-8,13H,2-3,9-10,17-18H2,1H3,(H,20,21).
What are the key properties of 2-amino-4-[amino(phenyl)methoxy]-2-butoxycarbonyl-4-oxobutanoic acid?
2-amino-4-[amino(phenyl)methoxy]-2-butoxycarbonyl-4-oxobutanoic acid has a molecular weight of 338.36 g/mol, XLogP of 0.70, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[amino(phenyl)methoxy]-2-butoxycarbonyl-4-oxobutanoic acid is sourced from PubChem (CID 174375229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).