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

C23H47N3O7 — CID 76956107

IUPAC(2S)-5-amino-2-(dodecanoylamino)-5-oxopentanoic acid;2-[bis(2-hydroxyethyl)amino]ethanol
SMILESCCCCCCCCCCCC(=O)N[C@@H](CCC(N)=O)C(=O)O.OCCN(CCO)CCO
InChIInChI=1S/C17H32N2O4.C6H15NO3/c1-2-3-4-5-6-7-8-9-10-11-16(21)19-14(17(22)23)12-13-15(18)20;8-4-1-7(2-5-9)3-6-10/h14H,2-13H2,1H3,(H2,18,20)(H,19,21)(H,22,23);8-10H,1-6H2/t14-;/m0./s1
InChIKeyVJXHHZGMJLFNDQ-UQKRIMTDSA-N
MW477.64 g/mol
LogP1.01
Rot. Bonds21

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

(2S)-5-amino-2-(dodecanoylamino)-5-oxopentanoic acid;2-[bis(2-hydroxyethyl)amino]ethanol (PubChem CID 76956107) has the molecular formula C23H47N3O7 and a molecular weight of 477.64 g/mol. Its IUPAC name is (2S)-5-amino-2-(dodecanoylamino)-5-oxopentanoic acid;2-[bis(2-hydroxyethyl)amino]ethanol.

Molecular Properties

Compound Name(2S)-5-amino-2-(dodecanoylamino)-5-oxopentanoic acid;2-[bis(2-hydroxyethyl)amino]ethanol
PubChem CID76956107
Molecular FormulaC23H47N3O7
Molecular Weight477.64 g/mol
Exact Mass477.34
IUPAC Name(2S)-5-amino-2-(dodecanoylamino)-5-oxopentanoic acid;2-[bis(2-hydroxyethyl)amino]ethanol
SMILESCCCCCCCCCCCC(=O)N[C@@H](CCC(N)=O)C(=O)O.OCCN(CCO)CCO
InChIInChI=1S/C17H32N2O4.C6H15NO3/c1-2-3-4-5-6-7-8-9-10-11-16(21)19-14(17(22)23)12-13-15(18)20;8-4-1-7(2-5-9)3-6-10/h14H,2-13H2,1H3,(H2,18,20)(H,19,21)(H,22,23);8-10H,1-6H2/t14-;/m0./s1
InChIKeyVJXHHZGMJLFNDQ-UQKRIMTDSA-N
XLogP1.01
TPSA173.42 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds21
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.64
LogP ≤ 51.01
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-(hexadecanoylamino)-5-oxopentanoic acid;2-[bis(2-hydroxyethyl)amino]ethanol
CID 76960060
2-[bis(2-hydroxyethyl)amino]ethanol;(2S)-2-(octadecanoylamino)pentanedioic acid
CID 71587173
(2S)-5-amino-2-(hexadecanoylamino)-5-oxopentanoic acid
CID 52922071
5-amino-5-oxo-2-(tetradecanoylamino)pentanoic acid
CID 18318649
(2R)-5-amino-2-(heptanoylamino)-5-oxopentanoic acid
CID 107830072
(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
(2S)-5-amino-2-[[(Z)-icos-11-enoyl]amino]-5-oxopentanoic acid
CID 171116799
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-(dodecanoylamino)-5-oxopentanoic acid;2-[bis(2-hydroxyethyl)amino]ethanol?
The IUPAC name of (2S)-5-amino-2-(dodecanoylamino)-5-oxopentanoic acid;2-[bis(2-hydroxyethyl)amino]ethanol (CID 76956107) is (2S)-5-amino-2-(dodecanoylamino)-5-oxopentanoic acid;2-[bis(2-hydroxyethyl)amino]ethanol.
What is the SMILES notation for (2S)-5-amino-2-(dodecanoylamino)-5-oxopentanoic acid;2-[bis(2-hydroxyethyl)amino]ethanol?
The canonical SMILES for (2S)-5-amino-2-(dodecanoylamino)-5-oxopentanoic acid;2-[bis(2-hydroxyethyl)amino]ethanol is CCCCCCCCCCCC(=O)N[C@@H](CCC(N)=O)C(=O)O.OCCN(CCO)CCO.
What is the InChIKey of (2S)-5-amino-2-(dodecanoylamino)-5-oxopentanoic acid;2-[bis(2-hydroxyethyl)amino]ethanol?
The InChIKey is VJXHHZGMJLFNDQ-UQKRIMTDSA-N. The full InChI is InChI=1S/C17H32N2O4.C6H15NO3/c1-2-3-4-5-6-7-8-9-10-11-16(21)19-14(17(22)23)12-13-15(18)20;8-4-1-7(2-5-9)3-6-10/h14H,2-13H2,1H3,(H2,18,20)(H,19,21)(H,22,23);8-10H,1-6H2/t14-;/m0./s1.
What are the key properties of (2S)-5-amino-2-(dodecanoylamino)-5-oxopentanoic acid;2-[bis(2-hydroxyethyl)amino]ethanol?
(2S)-5-amino-2-(dodecanoylamino)-5-oxopentanoic acid;2-[bis(2-hydroxyethyl)amino]ethanol has a molecular weight of 477.64 g/mol, XLogP of 1.01, 21 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-amino-2-(dodecanoylamino)-5-oxopentanoic acid;2-[bis(2-hydroxyethyl)amino]ethanol is sourced from PubChem (CID 76956107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).