2-[2-[2,2-dihydroxyethyl(methyl)amino]ethyl-[2-[2-(2-methylprop-2-enoyloxy)ethylamino]-2-oxoethyl]amino]acetic acid

C15H27N3O7 — CID 21335615

IUPAC2-[2-[2,2-dihydroxyethyl(methyl)amino]ethyl-[2-[2-(2-methylprop-2-enoyloxy)ethylamino]-2-oxoethyl]amino]acetic acid
SMILESC=C(C)C(=O)OCCNC(=O)CN(CCN(C)CC(O)O)CC(=O)O
InChIInChI=1S/C15H27N3O7/c1-11(2)15(24)25-7-4-16-12(19)8-18(10-14(22)23)6-5-17(3)9-13(20)21/h13,20-21H,1,4-10H2,2-3H3,(H,16,19)(H,22,23)
InChIKeyUKRNEZAIEJTBFE-UHFFFAOYSA-N
MW361.40 g/mol
LogP-2.15
Rot. Bonds13

About 2-[2-[2,2-dihydroxyethyl(methyl)amino]ethyl-[2-[2-(2-methylprop-2-enoyloxy)ethylamino]-2-oxoethyl]amino]acetic acid

2-[2-[2,2-dihydroxyethyl(methyl)amino]ethyl-[2-[2-(2-methylprop-2-enoyloxy)ethylamino]-2-oxoethyl]amino]acetic acid (PubChem CID 21335615) has the molecular formula C15H27N3O7 and a molecular weight of 361.40 g/mol. Its IUPAC name is 2-[2-[2,2-dihydroxyethyl(methyl)amino]ethyl-[2-[2-(2-methylprop-2-enoyloxy)ethylamino]-2-oxoethyl]amino]acetic acid.

Molecular Properties

Compound Name2-[2-[2,2-dihydroxyethyl(methyl)amino]ethyl-[2-[2-(2-methylprop-2-enoyloxy)ethylamino]-2-oxoethyl]amino]acetic acid
PubChem CID21335615
Molecular FormulaC15H27N3O7
Molecular Weight361.40 g/mol
Exact Mass361.18
IUPAC Name2-[2-[2,2-dihydroxyethyl(methyl)amino]ethyl-[2-[2-(2-methylprop-2-enoyloxy)ethylamino]-2-oxoethyl]amino]acetic acid
SMILESC=C(C)C(=O)OCCNC(=O)CN(CCN(C)CC(O)O)CC(=O)O
InChIInChI=1S/C15H27N3O7/c1-11(2)15(24)25-7-4-16-12(19)8-18(10-14(22)23)6-5-17(3)9-13(20)21/h13,20-21H,1,4-10H2,2-3H3,(H,16,19)(H,22,23)
InChIKeyUKRNEZAIEJTBFE-UHFFFAOYSA-N
XLogP-2.15
TPSA139.64 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 5-2.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2,2-dihydroxyethyl(methyl)amino]ethyl-[2-[2-(2-methylprop-2-enoyloxy)ethylamino]-2-oxoethyl]amino]acetic acid?
The IUPAC name of 2-[2-[2,2-dihydroxyethyl(methyl)amino]ethyl-[2-[2-(2-methylprop-2-enoyloxy)ethylamino]-2-oxoethyl]amino]acetic acid (CID 21335615) is 2-[2-[2,2-dihydroxyethyl(methyl)amino]ethyl-[2-[2-(2-methylprop-2-enoyloxy)ethylamino]-2-oxoethyl]amino]acetic acid.
What is the SMILES notation for 2-[2-[2,2-dihydroxyethyl(methyl)amino]ethyl-[2-[2-(2-methylprop-2-enoyloxy)ethylamino]-2-oxoethyl]amino]acetic acid?
The canonical SMILES for 2-[2-[2,2-dihydroxyethyl(methyl)amino]ethyl-[2-[2-(2-methylprop-2-enoyloxy)ethylamino]-2-oxoethyl]amino]acetic acid is C=C(C)C(=O)OCCNC(=O)CN(CCN(C)CC(O)O)CC(=O)O.
What is the InChIKey of 2-[2-[2,2-dihydroxyethyl(methyl)amino]ethyl-[2-[2-(2-methylprop-2-enoyloxy)ethylamino]-2-oxoethyl]amino]acetic acid?
The InChIKey is UKRNEZAIEJTBFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N3O7/c1-11(2)15(24)25-7-4-16-12(19)8-18(10-14(22)23)6-5-17(3)9-13(20)21/h13,20-21H,1,4-10H2,2-3H3,(H,16,19)(H,22,23).
What are the key properties of 2-[2-[2,2-dihydroxyethyl(methyl)amino]ethyl-[2-[2-(2-methylprop-2-enoyloxy)ethylamino]-2-oxoethyl]amino]acetic acid?
2-[2-[2,2-dihydroxyethyl(methyl)amino]ethyl-[2-[2-(2-methylprop-2-enoyloxy)ethylamino]-2-oxoethyl]amino]acetic acid has a molecular weight of 361.40 g/mol, XLogP of -2.15, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2,2-dihydroxyethyl(methyl)amino]ethyl-[2-[2-(2-methylprop-2-enoyloxy)ethylamino]-2-oxoethyl]amino]acetic acid is sourced from PubChem (CID 21335615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).