tert-butyl 3-amino-4-[4-(hydroxymethyl)anilino]-4-oxobutanoate

C15H22N2O4 — CID 67490750

IUPACtert-butyl 3-amino-4-[4-(hydroxymethyl)anilino]-4-oxobutanoate
SMILESCC(C)(C)OC(=O)CC(N)C(=O)Nc1ccc(CO)cc1
InChIInChI=1S/C15H22N2O4/c1-15(2,3)21-13(19)8-12(16)14(20)17-11-6-4-10(9-18)5-7-11/h4-7,12,18H,8-9,16H2,1-3H3,(H,17,20)
InChIKeyJKHOUSWOGOARCZ-UHFFFAOYSA-N
MW294.35 g/mol
LogP1.18
Rot. Bonds5

About tert-butyl 3-amino-4-[4-(hydroxymethyl)anilino]-4-oxobutanoate

tert-butyl 3-amino-4-[4-(hydroxymethyl)anilino]-4-oxobutanoate (PubChem CID 67490750) has the molecular formula C15H22N2O4 and a molecular weight of 294.35 g/mol. Its IUPAC name is tert-butyl 3-amino-4-[4-(hydroxymethyl)anilino]-4-oxobutanoate.

Molecular Properties

Compound Nametert-butyl 3-amino-4-[4-(hydroxymethyl)anilino]-4-oxobutanoate
PubChem CID67490750
Molecular FormulaC15H22N2O4
Molecular Weight294.35 g/mol
Exact Mass294.16
IUPAC Nametert-butyl 3-amino-4-[4-(hydroxymethyl)anilino]-4-oxobutanoate
SMILESCC(C)(C)OC(=O)CC(N)C(=O)Nc1ccc(CO)cc1
InChIInChI=1S/C15H22N2O4/c1-15(2,3)21-13(19)8-12(16)14(20)17-11-6-4-10(9-18)5-7-11/h4-7,12,18H,8-9,16H2,1-3H3,(H,17,20)
InChIKeyJKHOUSWOGOARCZ-UHFFFAOYSA-N
XLogP1.18
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 51.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-amino-4-[4-(hydroxymethyl)anilino]-4-oxobutanoate?
The IUPAC name of tert-butyl 3-amino-4-[4-(hydroxymethyl)anilino]-4-oxobutanoate (CID 67490750) is tert-butyl 3-amino-4-[4-(hydroxymethyl)anilino]-4-oxobutanoate.
What is the SMILES notation for tert-butyl 3-amino-4-[4-(hydroxymethyl)anilino]-4-oxobutanoate?
The canonical SMILES for tert-butyl 3-amino-4-[4-(hydroxymethyl)anilino]-4-oxobutanoate is CC(C)(C)OC(=O)CC(N)C(=O)Nc1ccc(CO)cc1.
What is the InChIKey of tert-butyl 3-amino-4-[4-(hydroxymethyl)anilino]-4-oxobutanoate?
The InChIKey is JKHOUSWOGOARCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O4/c1-15(2,3)21-13(19)8-12(16)14(20)17-11-6-4-10(9-18)5-7-11/h4-7,12,18H,8-9,16H2,1-3H3,(H,17,20).
What are the key properties of tert-butyl 3-amino-4-[4-(hydroxymethyl)anilino]-4-oxobutanoate?
tert-butyl 3-amino-4-[4-(hydroxymethyl)anilino]-4-oxobutanoate has a molecular weight of 294.35 g/mol, XLogP of 1.18, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-amino-4-[4-(hydroxymethyl)anilino]-4-oxobutanoate is sourced from PubChem (CID 67490750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).