bis((2S)-2-aminopropanoic acid);bis(16-(2-hydroxyethylamino)hexadecanoic acid)

C42H88N4O10 — CID 173329449

IUPACbis((2S)-2-aminopropanoic acid);bis(16-(2-hydroxyethylamino)hexadecanoic acid)
SMILESC[C@H](N)C(=O)O.C[C@H](N)C(=O)O.O=C(O)CCCCCCCCCCCCCCCNCCO.O=C(O)CCCCCCCCCCCCCCCNCCO
InChIInChI=1S/2C18H37NO3.2C3H7NO2/c2*20-17-16-19-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-18(21)22;2*1-2(4)3(5)6/h2*19-20H,1-17H2,(H,21,22);2*2H,4H2,1H3,(H,5,6)/t;;2*2-/m..00/s1
InChIKeyYFQIXCVVYGKQDE-XVESOQOFSA-N
MW809.18 g/mol
LogP7.07
Rot. Bonds38

About bis((2S)-2-aminopropanoic acid);bis(16-(2-hydroxyethylamino)hexadecanoic acid)

bis((2S)-2-aminopropanoic acid);bis(16-(2-hydroxyethylamino)hexadecanoic acid) (PubChem CID 173329449) has the molecular formula C42H88N4O10 and a molecular weight of 809.18 g/mol. Its IUPAC name is bis((2S)-2-aminopropanoic acid);bis(16-(2-hydroxyethylamino)hexadecanoic acid).

Molecular Properties

Compound Namebis((2S)-2-aminopropanoic acid);bis(16-(2-hydroxyethylamino)hexadecanoic acid)
PubChem CID173329449
Molecular FormulaC42H88N4O10
Molecular Weight809.18 g/mol
Exact Mass808.65
IUPAC Namebis((2S)-2-aminopropanoic acid);bis(16-(2-hydroxyethylamino)hexadecanoic acid)
SMILESC[C@H](N)C(=O)O.C[C@H](N)C(=O)O.O=C(O)CCCCCCCCCCCCCCCNCCO.O=C(O)CCCCCCCCCCCCCCCNCCO
InChIInChI=1S/2C18H37NO3.2C3H7NO2/c2*20-17-16-19-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-18(21)22;2*1-2(4)3(5)6/h2*19-20H,1-17H2,(H,21,22);2*2H,4H2,1H3,(H,5,6)/t;;2*2-/m..00/s1
InChIKeyYFQIXCVVYGKQDE-XVESOQOFSA-N
XLogP7.07
TPSA265.76 Ų
H-Bond Donors10
H-Bond Acceptors10
Rotatable Bonds38
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500809.18
LogP ≤ 57.07
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

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CID 141446490
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CID 18956800
15-(3-carboxypropylamino)pentadecanoic acid
CID 87379366
7-methyl-N-(7-methyloctyl)octan-1-amine;7-methyloctanoic acid
CID 172838661
2-aminopropanoic acid;N-pentylpentan-1-amine
CID 174916137
(2S)-2-aminopropanoic acid;decanoic acid
CID 89052337
14-(2-aminoethylamino)tetradecanoic acid
CID 173203671
2-(2-hydroxyethylamino)ethanol;3-(tetradecylamino)propanoic acid
CID 6455032
(Z)-docos-13-enoic acid;2-[[(Z)-octadec-9-enyl]amino]ethanol
CID 87840086
3-[[5-(2-hydroxyethylamino)pentylamino]methylamino]propanoic acid
CID 18696256
12-(pentylamino)dodecanoic acid
CID 57245176

Frequently Asked Questions

What is the IUPAC name of bis((2S)-2-aminopropanoic acid);bis(16-(2-hydroxyethylamino)hexadecanoic acid)?
The IUPAC name of bis((2S)-2-aminopropanoic acid);bis(16-(2-hydroxyethylamino)hexadecanoic acid) (CID 173329449) is bis((2S)-2-aminopropanoic acid);bis(16-(2-hydroxyethylamino)hexadecanoic acid).
What is the SMILES notation for bis((2S)-2-aminopropanoic acid);bis(16-(2-hydroxyethylamino)hexadecanoic acid)?
The canonical SMILES for bis((2S)-2-aminopropanoic acid);bis(16-(2-hydroxyethylamino)hexadecanoic acid) is C[C@H](N)C(=O)O.C[C@H](N)C(=O)O.O=C(O)CCCCCCCCCCCCCCCNCCO.O=C(O)CCCCCCCCCCCCCCCNCCO.
What is the InChIKey of bis((2S)-2-aminopropanoic acid);bis(16-(2-hydroxyethylamino)hexadecanoic acid)?
The InChIKey is YFQIXCVVYGKQDE-XVESOQOFSA-N. The full InChI is InChI=1S/2C18H37NO3.2C3H7NO2/c2*20-17-16-19-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-18(21)22;2*1-2(4)3(5)6/h2*19-20H,1-17H2,(H,21,22);2*2H,4H2,1H3,(H,5,6)/t;;2*2-/m..00/s1.
What are the key properties of bis((2S)-2-aminopropanoic acid);bis(16-(2-hydroxyethylamino)hexadecanoic acid)?
bis((2S)-2-aminopropanoic acid);bis(16-(2-hydroxyethylamino)hexadecanoic acid) has a molecular weight of 809.18 g/mol, XLogP of 7.07, 38 rotatable bonds, 10 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis((2S)-2-aminopropanoic acid);bis(16-(2-hydroxyethylamino)hexadecanoic acid) is sourced from PubChem (CID 173329449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).