2-[2-[[2-(3-acetylanilino)-2-oxoethyl]-(carboxymethyl)amino]ethyl-[2-(2,6-dioxomorpholin-4-yl)ethyl]amino]acetic acid

C22H28N4O9 — CID 20728705

IUPAC2-[2-[[2-(3-acetylanilino)-2-oxoethyl]-(carboxymethyl)amino]ethyl-[2-(2,6-dioxomorpholin-4-yl)ethyl]amino]acetic acid
SMILESCC(=O)c1cccc(NC(=O)CN(CCN(CCN2CC(=O)OC(=O)C2)CC(=O)O)CC(=O)O)c1
InChIInChI=1S/C22H28N4O9/c1-15(27)16-3-2-4-17(9-16)23-18(28)10-25(12-20(31)32)7-5-24(11-19(29)30)6-8-26-13-21(33)35-22(34)14-26/h2-4,9H,5-8,10-14H2,1H3,(H,23,28)(H,29,30)(H,31,32)
InChIKeyLNFJAYLXAFBRBQ-UHFFFAOYSA-N
MW492.49 g/mol
LogP-1.01
Rot. Bonds14

About 2-[2-[[2-(3-acetylanilino)-2-oxoethyl]-(carboxymethyl)amino]ethyl-[2-(2,6-dioxomorpholin-4-yl)ethyl]amino]acetic acid

2-[2-[[2-(3-acetylanilino)-2-oxoethyl]-(carboxymethyl)amino]ethyl-[2-(2,6-dioxomorpholin-4-yl)ethyl]amino]acetic acid (PubChem CID 20728705) has the molecular formula C22H28N4O9 and a molecular weight of 492.49 g/mol. Its IUPAC name is 2-[2-[[2-(3-acetylanilino)-2-oxoethyl]-(carboxymethyl)amino]ethyl-[2-(2,6-dioxomorpholin-4-yl)ethyl]amino]acetic acid.

Molecular Properties

Compound Name2-[2-[[2-(3-acetylanilino)-2-oxoethyl]-(carboxymethyl)amino]ethyl-[2-(2,6-dioxomorpholin-4-yl)ethyl]amino]acetic acid
PubChem CID20728705
Molecular FormulaC22H28N4O9
Molecular Weight492.49 g/mol
Exact Mass492.19
IUPAC Name2-[2-[[2-(3-acetylanilino)-2-oxoethyl]-(carboxymethyl)amino]ethyl-[2-(2,6-dioxomorpholin-4-yl)ethyl]amino]acetic acid
SMILESCC(=O)c1cccc(NC(=O)CN(CCN(CCN2CC(=O)OC(=O)C2)CC(=O)O)CC(=O)O)c1
InChIInChI=1S/C22H28N4O9/c1-15(27)16-3-2-4-17(9-16)23-18(28)10-25(12-20(31)32)7-5-24(11-19(29)30)6-8-26-13-21(33)35-22(34)14-26/h2-4,9H,5-8,10-14H2,1H3,(H,23,28)(H,29,30)(H,31,32)
InChIKeyLNFJAYLXAFBRBQ-UHFFFAOYSA-N
XLogP-1.01
TPSA173.86 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.49
LogP ≤ 5-1.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 2-[2-[[2-(3-acetylanilino)-2-oxoethyl]-(carboxymethyl)amino]ethyl-[2-(2,6-dioxomorpholin-4-yl)ethyl]amino]acetic acid with MolForge

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Related Compounds

N-(3-acetylphenyl)-2-[bis(2-hydroxyethyl)amino]acetamide
CID 60686695
N-(3-acetylphenyl)-2-[bis(furan-2-ylmethyl)amino]acetamide
CID 8840674
2-[[2-(3-acetylanilino)-2-oxoethyl]-ethylamino]-N-ethylacetamide
CID 9432878
2-[bis[2-[carboxymethyl-[2-oxo-2-[(2-oxochromen-6-yl)amino]ethyl]amino]ethyl]amino]acetic acid
CID 102234883
N-(3-acetylphenyl)-2-[acetyl(propyl)amino]acetamide
CID 113158044
N-(3-acetylphenyl)-2-[ethyl-(2-hydroxy-2-methylpropyl)amino]acetamide
CID 78962325
N-(3-acetylphenyl)-2-[benzyl(cyclohexyl)amino]acetamide
CID 52688849
N-(3-acetylphenyl)propanamide
CID 903063
3-[acetyl(cycloheptyl)amino]-N-(3-acetylphenyl)propanamide
CID 113122753
2-[bis[2-[carboxymethyl-[2-oxo-2-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-ylamino)ethyl]amino]ethyl]amino]acetic acid
CID 11847760
N-(3-acetylphenyl)-2-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]acetamide
CID 79410437
N-(3-acetylphenyl)-2-[3-hydroxybutyl(methyl)amino]acetamide
CID 115666921

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-(3-acetylanilino)-2-oxoethyl]-(carboxymethyl)amino]ethyl-[2-(2,6-dioxomorpholin-4-yl)ethyl]amino]acetic acid?
The IUPAC name of 2-[2-[[2-(3-acetylanilino)-2-oxoethyl]-(carboxymethyl)amino]ethyl-[2-(2,6-dioxomorpholin-4-yl)ethyl]amino]acetic acid (CID 20728705) is 2-[2-[[2-(3-acetylanilino)-2-oxoethyl]-(carboxymethyl)amino]ethyl-[2-(2,6-dioxomorpholin-4-yl)ethyl]amino]acetic acid.
What is the SMILES notation for 2-[2-[[2-(3-acetylanilino)-2-oxoethyl]-(carboxymethyl)amino]ethyl-[2-(2,6-dioxomorpholin-4-yl)ethyl]amino]acetic acid?
The canonical SMILES for 2-[2-[[2-(3-acetylanilino)-2-oxoethyl]-(carboxymethyl)amino]ethyl-[2-(2,6-dioxomorpholin-4-yl)ethyl]amino]acetic acid is CC(=O)c1cccc(NC(=O)CN(CCN(CCN2CC(=O)OC(=O)C2)CC(=O)O)CC(=O)O)c1.
What is the InChIKey of 2-[2-[[2-(3-acetylanilino)-2-oxoethyl]-(carboxymethyl)amino]ethyl-[2-(2,6-dioxomorpholin-4-yl)ethyl]amino]acetic acid?
The InChIKey is LNFJAYLXAFBRBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O9/c1-15(27)16-3-2-4-17(9-16)23-18(28)10-25(12-20(31)32)7-5-24(11-19(29)30)6-8-26-13-21(33)35-22(34)14-26/h2-4,9H,5-8,10-14H2,1H3,(H,23,28)(H,29,30)(H,31,32).
What are the key properties of 2-[2-[[2-(3-acetylanilino)-2-oxoethyl]-(carboxymethyl)amino]ethyl-[2-(2,6-dioxomorpholin-4-yl)ethyl]amino]acetic acid?
2-[2-[[2-(3-acetylanilino)-2-oxoethyl]-(carboxymethyl)amino]ethyl-[2-(2,6-dioxomorpholin-4-yl)ethyl]amino]acetic acid has a molecular weight of 492.49 g/mol, XLogP of -1.01, 14 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[2-(3-acetylanilino)-2-oxoethyl]-(carboxymethyl)amino]ethyl-[2-(2,6-dioxomorpholin-4-yl)ethyl]amino]acetic acid is sourced from PubChem (CID 20728705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).