2-[2-hydroxypropyl-[2-[[(E)-oct-5-enoyl]amino]ethyl]amino]acetic acid

C15H28N2O4 — CID 101286449

IUPAC2-[2-hydroxypropyl-[2-[[(E)-oct-5-enoyl]amino]ethyl]amino]acetic acid
SMILESCC/C=C/CCCC(=O)NCCN(CC(=O)O)CC(C)O
InChIInChI=1S/C15H28N2O4/c1-3-4-5-6-7-8-14(19)16-9-10-17(11-13(2)18)12-15(20)21/h4-5,13,18H,3,6-12H2,1-2H3,(H,16,19)(H,20,21)/b5-4+
InChIKeyIRQUBXNTROMECN-SNAWJCMRSA-N
MW300.40 g/mol
LogP1.01
Rot. Bonds12

About 2-[2-hydroxypropyl-[2-[[(E)-oct-5-enoyl]amino]ethyl]amino]acetic acid

2-[2-hydroxypropyl-[2-[[(E)-oct-5-enoyl]amino]ethyl]amino]acetic acid (PubChem CID 101286449) has the molecular formula C15H28N2O4 and a molecular weight of 300.40 g/mol. Its IUPAC name is 2-[2-hydroxypropyl-[2-[[(E)-oct-5-enoyl]amino]ethyl]amino]acetic acid.

Molecular Properties

Compound Name2-[2-hydroxypropyl-[2-[[(E)-oct-5-enoyl]amino]ethyl]amino]acetic acid
PubChem CID101286449
Molecular FormulaC15H28N2O4
Molecular Weight300.40 g/mol
Exact Mass300.20
IUPAC Name2-[2-hydroxypropyl-[2-[[(E)-oct-5-enoyl]amino]ethyl]amino]acetic acid
SMILESCC/C=C/CCCC(=O)NCCN(CC(=O)O)CC(C)O
InChIInChI=1S/C15H28N2O4/c1-3-4-5-6-7-8-14(19)16-9-10-17(11-13(2)18)12-15(20)21/h4-5,13,18H,3,6-12H2,1-2H3,(H,16,19)(H,20,21)/b5-4+
InChIKeyIRQUBXNTROMECN-SNAWJCMRSA-N
XLogP1.01
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 51.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[2-[2-hydroxypropyl-[2-[[(E)-oct-3-enoyl]amino]ethyl]amino]ethyl]oct-3-enamide
CID 101285722
2-[2-hydroxypropyl-[[[(E)-oct-6-enoyl]amino]methyl]amino]acetic acid
CID 101286155
2-[2-[[(E)-dec-5-enoyl]amino]ethyl-(1,2-dihydroxyethyl)amino]acetic acid
CID 101284128
(E)-N-[3-[2-hydroxypropyl-[3-[[(E)-oct-6-enoyl]amino]propyl]amino]propyl]oct-6-enamide
CID 101285841
(5Z,8Z,11Z,14Z,17Z)-N-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethyl]icosa-5,8,11,14,17-pentaenamide
CID 53374375
calcium;3-[2-hydroxypropyl-[2-[[(E)-oct-3-enoyl]amino]ethyl]amino]propanoic acid;3-[2-hydroxypropyl-[2-[[(E)-1-oxidooct-3-enylidene]amino]ethyl]amino]propanoate
CID 101286611
(5Z,8Z,11Z,14Z,17Z)-N-(2-aminoethyl)icosa-5,8,11,14,17-pentaenamide
CID 86696154
N-[2-[bis[2-(octadec-9-enoylamino)ethyl]amino]ethyl]octadec-9-enamide
CID 85077312
(E)-N-[2-[3-hydroxypropyl-[2-[[(E)-non-5-enoyl]amino]ethyl]amino]ethyl]non-5-enamide
CID 101285730
2-[3-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]propanoylamino]acetic acid
CID 144753909
2-[1,2-dihydroxyethyl-[2-[[(E)-undec-7-enoyl]amino]ethyl]amino]acetic acid
CID 101284138
2-[1,2-dihydroxyethyl-[2-[[(E)-dodec-8-enoyl]amino]ethyl]amino]acetic acid
CID 101284148

Frequently Asked Questions

What is the IUPAC name of 2-[2-hydroxypropyl-[2-[[(E)-oct-5-enoyl]amino]ethyl]amino]acetic acid?
The IUPAC name of 2-[2-hydroxypropyl-[2-[[(E)-oct-5-enoyl]amino]ethyl]amino]acetic acid (CID 101286449) is 2-[2-hydroxypropyl-[2-[[(E)-oct-5-enoyl]amino]ethyl]amino]acetic acid.
What is the SMILES notation for 2-[2-hydroxypropyl-[2-[[(E)-oct-5-enoyl]amino]ethyl]amino]acetic acid?
The canonical SMILES for 2-[2-hydroxypropyl-[2-[[(E)-oct-5-enoyl]amino]ethyl]amino]acetic acid is CC/C=C/CCCC(=O)NCCN(CC(=O)O)CC(C)O.
What is the InChIKey of 2-[2-hydroxypropyl-[2-[[(E)-oct-5-enoyl]amino]ethyl]amino]acetic acid?
The InChIKey is IRQUBXNTROMECN-SNAWJCMRSA-N. The full InChI is InChI=1S/C15H28N2O4/c1-3-4-5-6-7-8-14(19)16-9-10-17(11-13(2)18)12-15(20)21/h4-5,13,18H,3,6-12H2,1-2H3,(H,16,19)(H,20,21)/b5-4+.
What are the key properties of 2-[2-hydroxypropyl-[2-[[(E)-oct-5-enoyl]amino]ethyl]amino]acetic acid?
2-[2-hydroxypropyl-[2-[[(E)-oct-5-enoyl]amino]ethyl]amino]acetic acid has a molecular weight of 300.40 g/mol, XLogP of 1.01, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-hydroxypropyl-[2-[[(E)-oct-5-enoyl]amino]ethyl]amino]acetic acid is sourced from PubChem (CID 101286449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).