2-[2-(2,6-diacetamidohexanoylamino)propanoyloxy]propanoate

C16H26N3O7- — CID 78480651

IUPAC2-[2-(2,6-diacetamidohexanoylamino)propanoyloxy]propanoate
SMILESCC(=O)NCCCCC(NC(C)=O)C(=O)NC(C)C(=O)OC(C)C(=O)[O-]
InChIInChI=1S/C16H27N3O7/c1-9(16(25)26-10(2)15(23)24)18-14(22)13(19-12(4)21)7-5-6-8-17-11(3)20/h9-10,13H,5-8H2,1-4H3,(H,17,20)(H,18,22)(H,19,21)(H,23,24)/p-1
InChIKeyLOEWINUIHJAOMZ-UHFFFAOYSA-M
MW372.40 g/mol
LogP-2.02
Rot. Bonds11

About 2-[2-(2,6-diacetamidohexanoylamino)propanoyloxy]propanoate

2-[2-(2,6-diacetamidohexanoylamino)propanoyloxy]propanoate (PubChem CID 78480651) has the molecular formula C16H26N3O7- and a molecular weight of 372.40 g/mol. Its IUPAC name is 2-[2-(2,6-diacetamidohexanoylamino)propanoyloxy]propanoate.

Molecular Properties

Compound Name2-[2-(2,6-diacetamidohexanoylamino)propanoyloxy]propanoate
PubChem CID78480651
Molecular FormulaC16H26N3O7-
Molecular Weight372.40 g/mol
Exact Mass372.18
IUPAC Name2-[2-(2,6-diacetamidohexanoylamino)propanoyloxy]propanoate
SMILESCC(=O)NCCCCC(NC(C)=O)C(=O)NC(C)C(=O)OC(C)C(=O)[O-]
InChIInChI=1S/C16H27N3O7/c1-9(16(25)26-10(2)15(23)24)18-14(22)13(19-12(4)21)7-5-6-8-17-11(3)20/h9-10,13H,5-8H2,1-4H3,(H,17,20)(H,18,22)(H,19,21)(H,23,24)/p-1
InChIKeyLOEWINUIHJAOMZ-UHFFFAOYSA-M
XLogP-2.02
TPSA153.73 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.40
LogP ≤ 5-2.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

Disodium Lauroamphodiacetate
CID 109973
Glycine, N-(2-(carboxymethoxy)ethyl)-N-(2-((1-oxooctyl)amino)ethyl)-, sodium salt (1:2)
CID 109971
Glycine, N-[2-(carboxymethoxy)ethyl]-N-[2-[(1-oxodecyl)amino]ethyl]-, sodium salt (1:2)
CID 109976
Ac-Ala-Ala-Pro-Ala-OAla-OEt
CID 90677668
cyclo[D-Ala-ONle(Me)(Me)-D-Ala-ONle(Me)(Me)-D-Ala-ONle(Me)(Me)]
CID 168275098
ethyl 2-[[(2S)-2-(2-oxohexadecanoylamino)hexanoyl]amino]acetate
CID 45482333
2-[2-Oxo-2-[(2-oxoazepan-3-yl)amino]ethoxy]acetic acid
CID 2813121
(S)-Methyl 2-((S)-6-acetamido-2-((S)-2-acetamidopropanamido)hexanamido)propanoate
CID 52948629
Disodium stearoamphodiacetate
CID 76967429
(2R)-2-[(2S)-2-[[(2S)-2,6-diacetamidohexanoyl]amino]propanoyl]oxypropanoic acid
CID 44313445
(2R)-2-[2-[[(2S)-2,6-diacetamidohexanoyl]amino]acetyl]oxypropanoic acid
CID 44313464
2-[2-(Carboxymethoxy)ethyl-[2-(octanoylamino)ethyl]amino]acetic acid
CID 109972

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,6-diacetamidohexanoylamino)propanoyloxy]propanoate?
The IUPAC name of 2-[2-(2,6-diacetamidohexanoylamino)propanoyloxy]propanoate (CID 78480651) is 2-[2-(2,6-diacetamidohexanoylamino)propanoyloxy]propanoate.
What is the SMILES notation for 2-[2-(2,6-diacetamidohexanoylamino)propanoyloxy]propanoate?
The canonical SMILES for 2-[2-(2,6-diacetamidohexanoylamino)propanoyloxy]propanoate is CC(=O)NCCCCC(NC(C)=O)C(=O)NC(C)C(=O)OC(C)C(=O)[O-].
What is the InChIKey of 2-[2-(2,6-diacetamidohexanoylamino)propanoyloxy]propanoate?
The InChIKey is LOEWINUIHJAOMZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H27N3O7/c1-9(16(25)26-10(2)15(23)24)18-14(22)13(19-12(4)21)7-5-6-8-17-11(3)20/h9-10,13H,5-8H2,1-4H3,(H,17,20)(H,18,22)(H,19,21)(H,23,24)/p-1.
What are the key properties of 2-[2-(2,6-diacetamidohexanoylamino)propanoyloxy]propanoate?
2-[2-(2,6-diacetamidohexanoylamino)propanoyloxy]propanoate has a molecular weight of 372.40 g/mol, XLogP of -2.02, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,6-diacetamidohexanoylamino)propanoyloxy]propanoate is sourced from PubChem (CID 78480651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).