2-amino-4-methylpentanoic acid;3-(4-hydroxyphenyl)-2-isocyanatopropanoic acid

C16H22N2O6 — CID 174375456

IUPAC2-amino-4-methylpentanoic acid;3-(4-hydroxyphenyl)-2-isocyanatopropanoic acid
SMILESCC(C)CC(N)C(=O)O.O=C=NC(Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C10H9NO4.C6H13NO2/c12-6-11-9(10(14)15)5-7-1-3-8(13)4-2-7;1-4(2)3-5(7)6(8)9/h1-4,9,13H,5H2,(H,14,15);4-5H,3,7H2,1-2H3,(H,8,9)
InChIKeyQFPAUNIOAXOFEN-UHFFFAOYSA-N
MW338.36 g/mol
LogP1.17
Rot. Bonds7

About 2-amino-4-methylpentanoic acid;3-(4-hydroxyphenyl)-2-isocyanatopropanoic acid

2-amino-4-methylpentanoic acid;3-(4-hydroxyphenyl)-2-isocyanatopropanoic acid (PubChem CID 174375456) has the molecular formula C16H22N2O6 and a molecular weight of 338.36 g/mol. Its IUPAC name is 2-amino-4-methylpentanoic acid;3-(4-hydroxyphenyl)-2-isocyanatopropanoic acid.

Molecular Properties

Compound Name2-amino-4-methylpentanoic acid;3-(4-hydroxyphenyl)-2-isocyanatopropanoic acid
PubChem CID174375456
Molecular FormulaC16H22N2O6
Molecular Weight338.36 g/mol
Exact Mass338.15
IUPAC Name2-amino-4-methylpentanoic acid;3-(4-hydroxyphenyl)-2-isocyanatopropanoic acid
SMILESCC(C)CC(N)C(=O)O.O=C=NC(Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C10H9NO4.C6H13NO2/c12-6-11-9(10(14)15)5-7-1-3-8(13)4-2-7;1-4(2)3-5(7)6(8)9/h1-4,9,13H,5H2,(H,14,15);4-5H,3,7H2,1-2H3,(H,8,9)
InChIKeyQFPAUNIOAXOFEN-UHFFFAOYSA-N
XLogP1.17
TPSA150.28 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 51.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

3-(4-hydroxyphenyl)-2-isocyanatopropanoic acid
CID 88922667
2-amino-3-(4-hydroxyphenyl)propanoic acid;2-amino-4-methylpentanoic acid;2-amino-3-phenylpropanoic acid;2,4-diamino-4-oxobutanoic acid
CID 174159961
(2S)-2-isocyanato-3-phenylpropanoic acid
CID 15221985
3-(4-fluorophenyl)-2-isocyanatopropanoic acid
CID 22001975
(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;[(2S)-2-aminopropanoyl] (2S)-2-amino-4-methylpentanoate
CID 87353416
(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;hydrogen peroxide
CID 87135815
2-amino-3-(4-hydroxyphenyl)propanoic acid;λ2-plumbane
CID 175006953
(2S)-2-amino-3-(4-hydroxy(3,5-13C2)cyclohexa-1,3,5-trien-1-yl)propanoic acid
CID 162642143
(2S)-2-isocyanato-3-(4-phenylphenyl)propanoic acid
CID 100968088
2-amino-3-(4-hydroxyphenyl)propanoic acid;ethenone
CID 170163400
(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;methanamine;hydrochloride
CID 70404893
L-Tyrosine (disodium)
CID 66602062

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-methylpentanoic acid;3-(4-hydroxyphenyl)-2-isocyanatopropanoic acid?
The IUPAC name of 2-amino-4-methylpentanoic acid;3-(4-hydroxyphenyl)-2-isocyanatopropanoic acid (CID 174375456) is 2-amino-4-methylpentanoic acid;3-(4-hydroxyphenyl)-2-isocyanatopropanoic acid.
What is the SMILES notation for 2-amino-4-methylpentanoic acid;3-(4-hydroxyphenyl)-2-isocyanatopropanoic acid?
The canonical SMILES for 2-amino-4-methylpentanoic acid;3-(4-hydroxyphenyl)-2-isocyanatopropanoic acid is CC(C)CC(N)C(=O)O.O=C=NC(Cc1ccc(O)cc1)C(=O)O.
What is the InChIKey of 2-amino-4-methylpentanoic acid;3-(4-hydroxyphenyl)-2-isocyanatopropanoic acid?
The InChIKey is QFPAUNIOAXOFEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO4.C6H13NO2/c12-6-11-9(10(14)15)5-7-1-3-8(13)4-2-7;1-4(2)3-5(7)6(8)9/h1-4,9,13H,5H2,(H,14,15);4-5H,3,7H2,1-2H3,(H,8,9).
What are the key properties of 2-amino-4-methylpentanoic acid;3-(4-hydroxyphenyl)-2-isocyanatopropanoic acid?
2-amino-4-methylpentanoic acid;3-(4-hydroxyphenyl)-2-isocyanatopropanoic acid has a molecular weight of 338.36 g/mol, XLogP of 1.17, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-methylpentanoic acid;3-(4-hydroxyphenyl)-2-isocyanatopropanoic acid is sourced from PubChem (CID 174375456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).