tributyl 2-amino-2-hydroxyethane-1,1,1-tricarboxylate

C17H31NO7 — CID 141106294

IUPACtributyl 2-amino-2-hydroxyethane-1,1,1-tricarboxylate
SMILESCCCCOC(=O)C(C(=O)OCCCC)(C(=O)OCCCC)C(N)O
InChIInChI=1S/C17H31NO7/c1-4-7-10-23-14(20)17(13(18)19,15(21)24-11-8-5-2)16(22)25-12-9-6-3/h13,19H,4-12,18H2,1-3H3
InChIKeyLPVMTPURJFBEJY-UHFFFAOYSA-N
MW361.44 g/mol
LogP1.28
Rot. Bonds13

About tributyl 2-amino-2-hydroxyethane-1,1,1-tricarboxylate

tributyl 2-amino-2-hydroxyethane-1,1,1-tricarboxylate (PubChem CID 141106294) has the molecular formula C17H31NO7 and a molecular weight of 361.44 g/mol. Its IUPAC name is tributyl 2-amino-2-hydroxyethane-1,1,1-tricarboxylate.

Molecular Properties

Compound Nametributyl 2-amino-2-hydroxyethane-1,1,1-tricarboxylate
PubChem CID141106294
Molecular FormulaC17H31NO7
Molecular Weight361.44 g/mol
Exact Mass361.21
IUPAC Nametributyl 2-amino-2-hydroxyethane-1,1,1-tricarboxylate
SMILESCCCCOC(=O)C(C(=O)OCCCC)(C(=O)OCCCC)C(N)O
InChIInChI=1S/C17H31NO7/c1-4-7-10-23-14(20)17(13(18)19,15(21)24-11-8-5-2)16(22)25-12-9-6-3/h13,19H,4-12,18H2,1-3H3
InChIKeyLPVMTPURJFBEJY-UHFFFAOYSA-N
XLogP1.28
TPSA125.15 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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

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1-O-butyl 3-O-nonyl 2,2-dimethylpropanedioate
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butyl 2,2,3,3-tetramethylbutanoate;ethane
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dibutyl 2,3-dibutyl-2,3-dihydroxybutanedioate
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butyl 2-hydroperoxy-2-methylpropanoate
CID 71381107
butyl 3-amino-2-carbamoyl-2-hydroxy-3-oxopropanoate
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Frequently Asked Questions

What is the IUPAC name of tributyl 2-amino-2-hydroxyethane-1,1,1-tricarboxylate?
The IUPAC name of tributyl 2-amino-2-hydroxyethane-1,1,1-tricarboxylate (CID 141106294) is tributyl 2-amino-2-hydroxyethane-1,1,1-tricarboxylate.
What is the SMILES notation for tributyl 2-amino-2-hydroxyethane-1,1,1-tricarboxylate?
The canonical SMILES for tributyl 2-amino-2-hydroxyethane-1,1,1-tricarboxylate is CCCCOC(=O)C(C(=O)OCCCC)(C(=O)OCCCC)C(N)O.
What is the InChIKey of tributyl 2-amino-2-hydroxyethane-1,1,1-tricarboxylate?
The InChIKey is LPVMTPURJFBEJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31NO7/c1-4-7-10-23-14(20)17(13(18)19,15(21)24-11-8-5-2)16(22)25-12-9-6-3/h13,19H,4-12,18H2,1-3H3.
What are the key properties of tributyl 2-amino-2-hydroxyethane-1,1,1-tricarboxylate?
tributyl 2-amino-2-hydroxyethane-1,1,1-tricarboxylate has a molecular weight of 361.44 g/mol, XLogP of 1.28, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tributyl 2-amino-2-hydroxyethane-1,1,1-tricarboxylate is sourced from PubChem (CID 141106294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).