1-chlorododecane;2-(hexadecylamino)-4-methylsulfanylbutanoic acid

C33H68ClNO2S — CID 175569587

IUPAC1-chlorododecane;2-(hexadecylamino)-4-methylsulfanylbutanoic acid
SMILESCCCCCCCCCCCCCCCCNC(CCSC)C(=O)O.CCCCCCCCCCCCCl
InChIInChI=1S/C21H43NO2S.C12H25Cl/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-22-20(21(23)24)17-19-25-2;1-2-3-4-5-6-7-8-9-10-11-12-13/h20,22H,3-19H2,1-2H3,(H,23,24);2-12H2,1H3
InChIKeyRGBPSHQDGXWIRX-UHFFFAOYSA-N
MW578.43 g/mol
LogP11.41
Rot. Bonds30

About 1-chlorododecane;2-(hexadecylamino)-4-methylsulfanylbutanoic acid

1-chlorododecane;2-(hexadecylamino)-4-methylsulfanylbutanoic acid (PubChem CID 175569587) has the molecular formula C33H68ClNO2S and a molecular weight of 578.43 g/mol. Its IUPAC name is 1-chlorododecane;2-(hexadecylamino)-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name1-chlorododecane;2-(hexadecylamino)-4-methylsulfanylbutanoic acid
PubChem CID175569587
Molecular FormulaC33H68ClNO2S
Molecular Weight578.43 g/mol
Exact Mass577.47
IUPAC Name1-chlorododecane;2-(hexadecylamino)-4-methylsulfanylbutanoic acid
SMILESCCCCCCCCCCCCCCCCNC(CCSC)C(=O)O.CCCCCCCCCCCCCl
InChIInChI=1S/C21H43NO2S.C12H25Cl/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-22-20(21(23)24)17-19-25-2;1-2-3-4-5-6-7-8-9-10-11-12-13/h20,22H,3-19H2,1-2H3,(H,23,24);2-12H2,1H3
InChIKeyRGBPSHQDGXWIRX-UHFFFAOYSA-N
XLogP11.41
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds30
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.43
LogP ≤ 511.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(dodecylamino)hexanoic acid
CID 139637216
2-(pentylamino)octanoic acid
CID 129188286
2,5-diamino-5-oxopentanoic acid;4-methylsulfanyl-2-(pentylamino)butanoic acid
CID 174835481
(2R)-2-[(3-decoxy-3-oxopropyl)amino]-4-methylsulfanylbutanoic acid
CID 98398294
(2S)-N-methyl-4-methylsulfanyl-2-(octylamino)-N-sulfanylbutanamide
CID 88782162
(2S)-2-(hexylamino)pentanedioic acid
CID 54122466
2-(octadecylamino)pentanedioic acid
CID 18765951
(2R)-3-[[2-carboxy-2-(pentylamino)ethyl]disulfanyl]-2-(pentylamino)propanoic acid
CID 87470743
2-[2-(1-carboxynonylamino)ethylamino]decanoic acid
CID 86120299
(2S)-4-methylsulfanyl-2-(nonanoylamino)butanoic acid
CID 54530685
2-(propylamino)tetradecanoic acid
CID 54527307
(2S)-6-amino-2-(octylamino)hexanoic acid
CID 88516426

Frequently Asked Questions

What is the IUPAC name of 1-chlorododecane;2-(hexadecylamino)-4-methylsulfanylbutanoic acid?
The IUPAC name of 1-chlorododecane;2-(hexadecylamino)-4-methylsulfanylbutanoic acid (CID 175569587) is 1-chlorododecane;2-(hexadecylamino)-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 1-chlorododecane;2-(hexadecylamino)-4-methylsulfanylbutanoic acid?
The canonical SMILES for 1-chlorododecane;2-(hexadecylamino)-4-methylsulfanylbutanoic acid is CCCCCCCCCCCCCCCCNC(CCSC)C(=O)O.CCCCCCCCCCCCCl.
What is the InChIKey of 1-chlorododecane;2-(hexadecylamino)-4-methylsulfanylbutanoic acid?
The InChIKey is RGBPSHQDGXWIRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H43NO2S.C12H25Cl/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-22-20(21(23)24)17-19-25-2;1-2-3-4-5-6-7-8-9-10-11-12-13/h20,22H,3-19H2,1-2H3,(H,23,24);2-12H2,1H3.
What are the key properties of 1-chlorododecane;2-(hexadecylamino)-4-methylsulfanylbutanoic acid?
1-chlorododecane;2-(hexadecylamino)-4-methylsulfanylbutanoic acid has a molecular weight of 578.43 g/mol, XLogP of 11.41, 30 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chlorododecane;2-(hexadecylamino)-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 175569587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).