2-aminopropanoic acid;2-(hexadecanoylamino)propanoic acid;hexadecanoyl chloride;methane

C41H87ClN2O6 — CID 159645214

IUPAC2-aminopropanoic acid;2-(hexadecanoylamino)propanoic acid;hexadecanoyl chloride;methane
SMILESC.C.C.CC(N)C(=O)O.CCCCCCCCCCCCCCCC(=O)Cl.CCCCCCCCCCCCCCCC(=O)NC(C)C(=O)O
InChIInChI=1S/C19H37NO3.C16H31ClO.C3H7NO2.3CH4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(21)20-17(2)19(22)23;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18;1-2(4)3(5)6;;;/h17H,3-16H2,1-2H3,(H,20,21)(H,22,23);2-15H2,1H3;2H,4H2,1H3,(H,5,6);3*1H4
InChIKeyMQWHRYKYIPDRJO-UHFFFAOYSA-N
MW739.61 g/mol
LogP12.62
Rot. Bonds31

About 2-aminopropanoic acid;2-(hexadecanoylamino)propanoic acid;hexadecanoyl chloride;methane

2-aminopropanoic acid;2-(hexadecanoylamino)propanoic acid;hexadecanoyl chloride;methane (PubChem CID 159645214) has the molecular formula C41H87ClN2O6 and a molecular weight of 739.61 g/mol. Its IUPAC name is 2-aminopropanoic acid;2-(hexadecanoylamino)propanoic acid;hexadecanoyl chloride;methane.

Molecular Properties

Compound Name2-aminopropanoic acid;2-(hexadecanoylamino)propanoic acid;hexadecanoyl chloride;methane
PubChem CID159645214
Molecular FormulaC41H87ClN2O6
Molecular Weight739.61 g/mol
Exact Mass738.63
IUPAC Name2-aminopropanoic acid;2-(hexadecanoylamino)propanoic acid;hexadecanoyl chloride;methane
SMILESC.C.C.CC(N)C(=O)O.CCCCCCCCCCCCCCCC(=O)Cl.CCCCCCCCCCCCCCCC(=O)NC(C)C(=O)O
InChIInChI=1S/C19H37NO3.C16H31ClO.C3H7NO2.3CH4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(21)20-17(2)19(22)23;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18;1-2(4)3(5)6;;;/h17H,3-16H2,1-2H3,(H,20,21)(H,22,23);2-15H2,1H3;2H,4H2,1H3,(H,5,6);3*1H4
InChIKeyMQWHRYKYIPDRJO-UHFFFAOYSA-N
XLogP12.62
TPSA146.79 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds31
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500739.61
LogP ≤ 512.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(heptanoylamino)propanoic acid
CID 59127847
2-(hexanoylamino)propanoic acid
CID 2828500
2-[bis(2-hydroxyethyl)amino]ethanol;(2S)-2-(tetradecanoylamino)propanoic acid
CID 86588604
(2R)-2-[[22-[[(1R)-1-carboxyethyl]amino]-22-oxodocosanoyl]amino]propanoic acid
CID 100962390
(2R)-2-[[14-[[(1R)-1-carboxyethyl]amino]-14-oxotetradecanoyl]amino]propanoic acid
CID 100962387
2-(dodecanoylamino)propanoyl chloride
CID 146268547
(2S)-2-(decanoylamino)propanoic acid;2,6-diaminohexanoic acid
CID 87876051
(2S,5S)-2-amino-5-(dodecanoylamino)-4-oxohexanoic acid
CID 153371809
N-[(2S)-3-oxododecan-2-yl]nonanamide
CID 160686948
20-hydroxyicosyl (2S)-2-(dodecanoylamino)propanoate
CID 175557288
(2S)-2-aminopropanoic acid;decanoic acid
CID 89052337
N-(1-amino-1-sulfanylidenepropan-2-yl)heptanamide
CID 114752749

Frequently Asked Questions

What is the IUPAC name of 2-aminopropanoic acid;2-(hexadecanoylamino)propanoic acid;hexadecanoyl chloride;methane?
The IUPAC name of 2-aminopropanoic acid;2-(hexadecanoylamino)propanoic acid;hexadecanoyl chloride;methane (CID 159645214) is 2-aminopropanoic acid;2-(hexadecanoylamino)propanoic acid;hexadecanoyl chloride;methane.
What is the SMILES notation for 2-aminopropanoic acid;2-(hexadecanoylamino)propanoic acid;hexadecanoyl chloride;methane?
The canonical SMILES for 2-aminopropanoic acid;2-(hexadecanoylamino)propanoic acid;hexadecanoyl chloride;methane is C.C.C.CC(N)C(=O)O.CCCCCCCCCCCCCCCC(=O)Cl.CCCCCCCCCCCCCCCC(=O)NC(C)C(=O)O.
What is the InChIKey of 2-aminopropanoic acid;2-(hexadecanoylamino)propanoic acid;hexadecanoyl chloride;methane?
The InChIKey is MQWHRYKYIPDRJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H37NO3.C16H31ClO.C3H7NO2.3CH4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(21)20-17(2)19(22)23;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18;1-2(4)3(5)6;;;/h17H,3-16H2,1-2H3,(H,20,21)(H,22,23);2-15H2,1H3;2H,4H2,1H3,(H,5,6);3*1H4.
What are the key properties of 2-aminopropanoic acid;2-(hexadecanoylamino)propanoic acid;hexadecanoyl chloride;methane?
2-aminopropanoic acid;2-(hexadecanoylamino)propanoic acid;hexadecanoyl chloride;methane has a molecular weight of 739.61 g/mol, XLogP of 12.62, 31 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminopropanoic acid;2-(hexadecanoylamino)propanoic acid;hexadecanoyl chloride;methane is sourced from PubChem (CID 159645214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).