2-aminopropanoic acid;3-(benzhydrylideneamino)butan-2-one;1-(benzhydrylideneamino)propan-2-one;2-hydroxyacetic acid

C38H43N3O7 — CID 157095783

IUPAC2-aminopropanoic acid;3-(benzhydrylideneamino)butan-2-one;1-(benzhydrylideneamino)propan-2-one;2-hydroxyacetic acid
SMILESCC(=O)C(C)N=C(c1ccccc1)c1ccccc1.CC(=O)CN=C(c1ccccc1)c1ccccc1.CC(N)C(=O)O.O=C(O)CO
InChIInChI=1S/C17H17NO.C16H15NO.C3H7NO2.C2H4O3/c1-13(14(2)19)18-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16;1-13(18)12-17-16(14-8-4-2-5-9-14)15-10-6-3-7-11-15;1-2(4)3(5)6;3-1-2(4)5/h3-13H,1-2H3;2-11H,12H2,1H3;2H,4H2,1H3,(H,5,6);3H,1H2,(H,4,5)
InChIKeyAFERFDYSIJAGIH-UHFFFAOYSA-N
MW653.78 g/mol
LogP5.10
Rot. Bonds10

About 2-aminopropanoic acid;3-(benzhydrylideneamino)butan-2-one;1-(benzhydrylideneamino)propan-2-one;2-hydroxyacetic acid

2-aminopropanoic acid;3-(benzhydrylideneamino)butan-2-one;1-(benzhydrylideneamino)propan-2-one;2-hydroxyacetic acid (PubChem CID 157095783) has the molecular formula C38H43N3O7 and a molecular weight of 653.78 g/mol. Its IUPAC name is 2-aminopropanoic acid;3-(benzhydrylideneamino)butan-2-one;1-(benzhydrylideneamino)propan-2-one;2-hydroxyacetic acid.

Molecular Properties

Compound Name2-aminopropanoic acid;3-(benzhydrylideneamino)butan-2-one;1-(benzhydrylideneamino)propan-2-one;2-hydroxyacetic acid
PubChem CID157095783
Molecular FormulaC38H43N3O7
Molecular Weight653.78 g/mol
Exact Mass653.31
IUPAC Name2-aminopropanoic acid;3-(benzhydrylideneamino)butan-2-one;1-(benzhydrylideneamino)propan-2-one;2-hydroxyacetic acid
SMILESCC(=O)C(C)N=C(c1ccccc1)c1ccccc1.CC(=O)CN=C(c1ccccc1)c1ccccc1.CC(N)C(=O)O.O=C(O)CO
InChIInChI=1S/C17H17NO.C16H15NO.C3H7NO2.C2H4O3/c1-13(14(2)19)18-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16;1-13(18)12-17-16(14-8-4-2-5-9-14)15-10-6-3-7-11-15;1-2(4)3(5)6;3-1-2(4)5/h3-13H,1-2H3;2-11H,12H2,1H3;2H,4H2,1H3,(H,5,6);3H,1H2,(H,4,5)
InChIKeyAFERFDYSIJAGIH-UHFFFAOYSA-N
XLogP5.10
TPSA179.71 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.78
LogP ≤ 55.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-aminopropanoic acid;3-(benzhydrylideneamino)butan-2-one;1-(benzhydrylideneamino)propan-2-one;2-hydroxyacetic acid with MolForge

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Related Compounds

2-(benzhydrylideneamino)acetic acid
CID 118304722
N-(3-oxobutan-2-yl)benzenecarboximidate
CID 71416296
5-(benzhydrylideneamino)hexan-2-one
CID 21343384
(2S)-2-amino-3-phenylpropanoic acid;bis((2S)-2-aminopropanoic acid)
CID 67264912
2-(benzhydrylideneamino)-4-methylpentanoic acid
CID 87285851
2-(benzhydrylideneamino)butanedioic acid
CID 87406394
3-(benzhydrylideneamino)-4-phenylbutan-2-one
CID 22967228
4,4-dimethylpentan-2-yl 2-(benzhydrylideneamino)acetate
CID 123558940
[2-(benzhydrylideneamino)acetyl] 2-(benzhydrylideneamino)acetate
CID 118304725
2-aminopropanoic acid;toluene
CID 18362169
2-amino-3-trimethylsilylpropanoic acid;tert-butyl 2-(benzhydrylideneamino)acetate;tert-butyl 2-(benzhydrylideneamino)-3-trimethylsilylpropanoate;iodomethyl(trimethyl)silane
CID 161396169
2-methylprop-2-enyl 2-(benzhydrylideneamino)-2-phenylacetate
CID 101401204

Frequently Asked Questions

What is the IUPAC name of 2-aminopropanoic acid;3-(benzhydrylideneamino)butan-2-one;1-(benzhydrylideneamino)propan-2-one;2-hydroxyacetic acid?
The IUPAC name of 2-aminopropanoic acid;3-(benzhydrylideneamino)butan-2-one;1-(benzhydrylideneamino)propan-2-one;2-hydroxyacetic acid (CID 157095783) is 2-aminopropanoic acid;3-(benzhydrylideneamino)butan-2-one;1-(benzhydrylideneamino)propan-2-one;2-hydroxyacetic acid.
What is the SMILES notation for 2-aminopropanoic acid;3-(benzhydrylideneamino)butan-2-one;1-(benzhydrylideneamino)propan-2-one;2-hydroxyacetic acid?
The canonical SMILES for 2-aminopropanoic acid;3-(benzhydrylideneamino)butan-2-one;1-(benzhydrylideneamino)propan-2-one;2-hydroxyacetic acid is CC(=O)C(C)N=C(c1ccccc1)c1ccccc1.CC(=O)CN=C(c1ccccc1)c1ccccc1.CC(N)C(=O)O.O=C(O)CO.
What is the InChIKey of 2-aminopropanoic acid;3-(benzhydrylideneamino)butan-2-one;1-(benzhydrylideneamino)propan-2-one;2-hydroxyacetic acid?
The InChIKey is AFERFDYSIJAGIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO.C16H15NO.C3H7NO2.C2H4O3/c1-13(14(2)19)18-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16;1-13(18)12-17-16(14-8-4-2-5-9-14)15-10-6-3-7-11-15;1-2(4)3(5)6;3-1-2(4)5/h3-13H,1-2H3;2-11H,12H2,1H3;2H,4H2,1H3,(H,5,6);3H,1H2,(H,4,5).
What are the key properties of 2-aminopropanoic acid;3-(benzhydrylideneamino)butan-2-one;1-(benzhydrylideneamino)propan-2-one;2-hydroxyacetic acid?
2-aminopropanoic acid;3-(benzhydrylideneamino)butan-2-one;1-(benzhydrylideneamino)propan-2-one;2-hydroxyacetic acid has a molecular weight of 653.78 g/mol, XLogP of 5.10, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminopropanoic acid;3-(benzhydrylideneamino)butan-2-one;1-(benzhydrylideneamino)propan-2-one;2-hydroxyacetic acid is sourced from PubChem (CID 157095783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).