3-amino-3-(3-tert-butylphenyl)propanoic acid;3-tert-butylbenzaldehyde;methane;propanedioic acid

C28H41NO7 — CID 162020748

IUPAC3-amino-3-(3-tert-butylphenyl)propanoic acid;3-tert-butylbenzaldehyde;methane;propanedioic acid
SMILESC.CC(C)(C)c1cccc(C(N)CC(=O)O)c1.CC(C)(C)c1cccc(C=O)c1.O=C(O)CC(=O)O
InChIInChI=1S/C13H19NO2.C11H14O.C3H4O4.CH4/c1-13(2,3)10-6-4-5-9(7-10)11(14)8-12(15)16;1-11(2,3)10-6-4-5-9(7-10)8-12;4-2(5)1-3(6)7;/h4-7,11H,8,14H2,1-3H3,(H,15,16);4-8H,1-3H3;1H2,(H,4,5)(H,6,7);1H4
InChIKeyYUSGDFCPVLKZLC-UHFFFAOYSA-N
MW503.64 g/mol
LogP5.44
Rot. Bonds6

About 3-amino-3-(3-tert-butylphenyl)propanoic acid;3-tert-butylbenzaldehyde;methane;propanedioic acid

3-amino-3-(3-tert-butylphenyl)propanoic acid;3-tert-butylbenzaldehyde;methane;propanedioic acid (PubChem CID 162020748) has the molecular formula C28H41NO7 and a molecular weight of 503.64 g/mol. Its IUPAC name is 3-amino-3-(3-tert-butylphenyl)propanoic acid;3-tert-butylbenzaldehyde;methane;propanedioic acid.

Molecular Properties

Compound Name3-amino-3-(3-tert-butylphenyl)propanoic acid;3-tert-butylbenzaldehyde;methane;propanedioic acid
PubChem CID162020748
Molecular FormulaC28H41NO7
Molecular Weight503.64 g/mol
Exact Mass503.29
IUPAC Name3-amino-3-(3-tert-butylphenyl)propanoic acid;3-tert-butylbenzaldehyde;methane;propanedioic acid
SMILESC.CC(C)(C)c1cccc(C(N)CC(=O)O)c1.CC(C)(C)c1cccc(C=O)c1.O=C(O)CC(=O)O
InChIInChI=1S/C13H19NO2.C11H14O.C3H4O4.CH4/c1-13(2,3)10-6-4-5-9(7-10)11(14)8-12(15)16;1-11(2,3)10-6-4-5-9(7-10)8-12;4-2(5)1-3(6)7;/h4-7,11H,8,14H2,1-3H3,(H,15,16);4-8H,1-3H3;1H2,(H,4,5)(H,6,7);1H4
InChIKeyYUSGDFCPVLKZLC-UHFFFAOYSA-N
XLogP5.44
TPSA154.99 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.64
LogP ≤ 55.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-3-(3-tert-butylphenyl)propanoic acid;3-tert-butylbenzaldehyde;methane;propanedioic acid?
The IUPAC name of 3-amino-3-(3-tert-butylphenyl)propanoic acid;3-tert-butylbenzaldehyde;methane;propanedioic acid (CID 162020748) is 3-amino-3-(3-tert-butylphenyl)propanoic acid;3-tert-butylbenzaldehyde;methane;propanedioic acid.
What is the SMILES notation for 3-amino-3-(3-tert-butylphenyl)propanoic acid;3-tert-butylbenzaldehyde;methane;propanedioic acid?
The canonical SMILES for 3-amino-3-(3-tert-butylphenyl)propanoic acid;3-tert-butylbenzaldehyde;methane;propanedioic acid is C.CC(C)(C)c1cccc(C(N)CC(=O)O)c1.CC(C)(C)c1cccc(C=O)c1.O=C(O)CC(=O)O.
What is the InChIKey of 3-amino-3-(3-tert-butylphenyl)propanoic acid;3-tert-butylbenzaldehyde;methane;propanedioic acid?
The InChIKey is YUSGDFCPVLKZLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2.C11H14O.C3H4O4.CH4/c1-13(2,3)10-6-4-5-9(7-10)11(14)8-12(15)16;1-11(2,3)10-6-4-5-9(7-10)8-12;4-2(5)1-3(6)7;/h4-7,11H,8,14H2,1-3H3,(H,15,16);4-8H,1-3H3;1H2,(H,4,5)(H,6,7);1H4.
What are the key properties of 3-amino-3-(3-tert-butylphenyl)propanoic acid;3-tert-butylbenzaldehyde;methane;propanedioic acid?
3-amino-3-(3-tert-butylphenyl)propanoic acid;3-tert-butylbenzaldehyde;methane;propanedioic acid has a molecular weight of 503.64 g/mol, XLogP of 5.44, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-(3-tert-butylphenyl)propanoic acid;3-tert-butylbenzaldehyde;methane;propanedioic acid is sourced from PubChem (CID 162020748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).