2,2-dichloro-2-(icosylamino)acetic acid

C22H43Cl2NO2 — CID 141336439

IUPAC2,2-dichloro-2-(icosylamino)acetic acid
SMILESCCCCCCCCCCCCCCCCCCCCNC(Cl)(Cl)C(=O)O
InChIInChI=1S/C22H43Cl2NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-22(23,24)21(26)27/h25H,2-20H2,1H3,(H,26,27)
InChIKeyKVPXDXMSYSSYIR-UHFFFAOYSA-N
MW424.50 g/mol
LogP7.83
Rot. Bonds21

About 2,2-dichloro-2-(icosylamino)acetic acid

2,2-dichloro-2-(icosylamino)acetic acid (PubChem CID 141336439) has the molecular formula C22H43Cl2NO2 and a molecular weight of 424.50 g/mol. Its IUPAC name is 2,2-dichloro-2-(icosylamino)acetic acid.

Molecular Properties

Compound Name2,2-dichloro-2-(icosylamino)acetic acid
PubChem CID141336439
Molecular FormulaC22H43Cl2NO2
Molecular Weight424.50 g/mol
Exact Mass423.27
IUPAC Name2,2-dichloro-2-(icosylamino)acetic acid
SMILESCCCCCCCCCCCCCCCCCCCCNC(Cl)(Cl)C(=O)O
InChIInChI=1S/C22H43Cl2NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-22(23,24)21(26)27/h25H,2-20H2,1H3,(H,26,27)
InChIKeyKVPXDXMSYSSYIR-UHFFFAOYSA-N
XLogP7.83
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds21
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.50
LogP ≤ 57.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

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CID 65263943
2-ethyl-2-(hexylamino)butanoic acid
CID 79804258
2,2,2-trichloro-N-dodecylacetamide
CID 4986291
2-(docosylamino)-4-hydroxy-2-(2-hydroxyethyl)butanoic acid
CID 158170321
2-hydroxy-2-(pentylamino)propanoic acid;N-methylmethanamine
CID 174330737
2,2-dichloro-N-pentylpropanamide
CID 12827689
2-methyl-2-[[(Z)-octadec-9-enyl]amino]propanedioic acid
CID 141136168
1-(dodecylamino)ethane-1,1-diol
CID 23198053
carbonic acid;N-hexylhexan-1-amine
CID 174995198
2-(6-aminohexylamino)-2-decylpropanedioic acid
CID 162477286
2-chloro-2-decylpropanedioic acid
CID 4986950
2-(nonylamino)-2-(2-oxoethyl)hexanoic acid
CID 170325808

Frequently Asked Questions

What is the IUPAC name of 2,2-dichloro-2-(icosylamino)acetic acid?
The IUPAC name of 2,2-dichloro-2-(icosylamino)acetic acid (CID 141336439) is 2,2-dichloro-2-(icosylamino)acetic acid.
What is the SMILES notation for 2,2-dichloro-2-(icosylamino)acetic acid?
The canonical SMILES for 2,2-dichloro-2-(icosylamino)acetic acid is CCCCCCCCCCCCCCCCCCCCNC(Cl)(Cl)C(=O)O.
What is the InChIKey of 2,2-dichloro-2-(icosylamino)acetic acid?
The InChIKey is KVPXDXMSYSSYIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H43Cl2NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-22(23,24)21(26)27/h25H,2-20H2,1H3,(H,26,27).
What are the key properties of 2,2-dichloro-2-(icosylamino)acetic acid?
2,2-dichloro-2-(icosylamino)acetic acid has a molecular weight of 424.50 g/mol, XLogP of 7.83, 21 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dichloro-2-(icosylamino)acetic acid is sourced from PubChem (CID 141336439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).