(2S)-5-amino-2-(hexadecanoylamino)-5-oxopentanoic acid;2-[bis(2-hydroxyethyl)amino]ethanol

C27H55N3O7 — CID 76960060

IUPAC(2S)-5-amino-2-(hexadecanoylamino)-5-oxopentanoic acid;2-[bis(2-hydroxyethyl)amino]ethanol
SMILESCCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(N)=O)C(=O)O.OCCN(CCO)CCO
InChIInChI=1S/C21H40N2O4.C6H15NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20(25)23-18(21(26)27)16-17-19(22)24;8-4-1-7(2-5-9)3-6-10/h18H,2-17H2,1H3,(H2,22,24)(H,23,25)(H,26,27);8-10H,1-6H2/t18-;/m0./s1
InChIKeyPNPQEJUABFPWBZ-FERBBOLQSA-N
MW533.75 g/mol
LogP2.57
Rot. Bonds25

About (2S)-5-amino-2-(hexadecanoylamino)-5-oxopentanoic acid;2-[bis(2-hydroxyethyl)amino]ethanol

(2S)-5-amino-2-(hexadecanoylamino)-5-oxopentanoic acid;2-[bis(2-hydroxyethyl)amino]ethanol (PubChem CID 76960060) has the molecular formula C27H55N3O7 and a molecular weight of 533.75 g/mol. Its IUPAC name is (2S)-5-amino-2-(hexadecanoylamino)-5-oxopentanoic acid;2-[bis(2-hydroxyethyl)amino]ethanol.

Molecular Properties

Compound Name(2S)-5-amino-2-(hexadecanoylamino)-5-oxopentanoic acid;2-[bis(2-hydroxyethyl)amino]ethanol
PubChem CID76960060
Molecular FormulaC27H55N3O7
Molecular Weight533.75 g/mol
Exact Mass533.40
IUPAC Name(2S)-5-amino-2-(hexadecanoylamino)-5-oxopentanoic acid;2-[bis(2-hydroxyethyl)amino]ethanol
SMILESCCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(N)=O)C(=O)O.OCCN(CCO)CCO
InChIInChI=1S/C21H40N2O4.C6H15NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20(25)23-18(21(26)27)16-17-19(22)24;8-4-1-7(2-5-9)3-6-10/h18H,2-17H2,1H3,(H2,22,24)(H,23,25)(H,26,27);8-10H,1-6H2/t18-;/m0./s1
InChIKeyPNPQEJUABFPWBZ-FERBBOLQSA-N
XLogP2.57
TPSA173.42 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds25
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.75
LogP ≤ 52.57
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2S)-5-amino-2-(dodecanoylamino)-5-oxopentanoic acid;2-[bis(2-hydroxyethyl)amino]ethanol
CID 76956107
2-[bis(2-hydroxyethyl)amino]ethanol;(2S)-2-(octadecanoylamino)pentanedioic acid
CID 71587173
5-amino-5-oxo-2-(tetradecanoylamino)pentanoic acid
CID 18318649
(2R)-5-amino-2-(heptanoylamino)-5-oxopentanoic acid
CID 107830072
(2S)-5-amino-2-(hexadecanoylamino)-5-oxopentanoic acid
CID 52922071
(2S)-5-amino-2-(nonadecanoylamino)-5-oxopentanoic acid
CID 171116797
CID 175770301
CID 175770301
2-[bis(2-hydroxyethyl)amino]ethanol;(2S)-2-(tetradecanoylamino)butanedioic acid
CID 87169965
2-(dodecanoylamino)pentanedioic acid;bis(hexanamide)
CID 175413316
5-amino-2-(nonadec-9-enoylamino)-5-oxopentanoic acid
CID 123328300
5-amino-5-oxo-2-[[(E)-tetracos-15-enoyl]amino]pentanoic acid
CID 156963106
(2S)-5-amino-2-[[(Z)-heptadec-9-enoyl]amino]-5-oxopentanoic acid
CID 171116793

Frequently Asked Questions

What is the IUPAC name of (2S)-5-amino-2-(hexadecanoylamino)-5-oxopentanoic acid;2-[bis(2-hydroxyethyl)amino]ethanol?
The IUPAC name of (2S)-5-amino-2-(hexadecanoylamino)-5-oxopentanoic acid;2-[bis(2-hydroxyethyl)amino]ethanol (CID 76960060) is (2S)-5-amino-2-(hexadecanoylamino)-5-oxopentanoic acid;2-[bis(2-hydroxyethyl)amino]ethanol.
What is the SMILES notation for (2S)-5-amino-2-(hexadecanoylamino)-5-oxopentanoic acid;2-[bis(2-hydroxyethyl)amino]ethanol?
The canonical SMILES for (2S)-5-amino-2-(hexadecanoylamino)-5-oxopentanoic acid;2-[bis(2-hydroxyethyl)amino]ethanol is CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(N)=O)C(=O)O.OCCN(CCO)CCO.
What is the InChIKey of (2S)-5-amino-2-(hexadecanoylamino)-5-oxopentanoic acid;2-[bis(2-hydroxyethyl)amino]ethanol?
The InChIKey is PNPQEJUABFPWBZ-FERBBOLQSA-N. The full InChI is InChI=1S/C21H40N2O4.C6H15NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20(25)23-18(21(26)27)16-17-19(22)24;8-4-1-7(2-5-9)3-6-10/h18H,2-17H2,1H3,(H2,22,24)(H,23,25)(H,26,27);8-10H,1-6H2/t18-;/m0./s1.
What are the key properties of (2S)-5-amino-2-(hexadecanoylamino)-5-oxopentanoic acid;2-[bis(2-hydroxyethyl)amino]ethanol?
(2S)-5-amino-2-(hexadecanoylamino)-5-oxopentanoic acid;2-[bis(2-hydroxyethyl)amino]ethanol has a molecular weight of 533.75 g/mol, XLogP of 2.57, 25 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-amino-2-(hexadecanoylamino)-5-oxopentanoic acid;2-[bis(2-hydroxyethyl)amino]ethanol is sourced from PubChem (CID 76960060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).