2-[2-acetamidoethyl-[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl]amino]propanoic acid

C18H27N3O4 — CID 122120526

IUPAC2-[2-acetamidoethyl-[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl]amino]propanoic acid
SMILESCC(=O)NCCN(CC(=O)NCCc1ccccc1C)C(C)C(=O)O
InChIInChI=1S/C18H27N3O4/c1-13-6-4-5-7-16(13)8-9-20-17(23)12-21(14(2)18(24)25)11-10-19-15(3)22/h4-7,14H,8-12H2,1-3H3,(H,19,22)(H,20,23)(H,24,25)
InChIKeyMGJTWBHBHWSHLO-UHFFFAOYSA-N
MW349.43 g/mol
LogP0.56
Rot. Bonds10

About 2-[2-acetamidoethyl-[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl]amino]propanoic acid

2-[2-acetamidoethyl-[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl]amino]propanoic acid (PubChem CID 122120526) has the molecular formula C18H27N3O4 and a molecular weight of 349.43 g/mol. Its IUPAC name is 2-[2-acetamidoethyl-[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[2-acetamidoethyl-[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl]amino]propanoic acid
PubChem CID122120526
Molecular FormulaC18H27N3O4
Molecular Weight349.43 g/mol
Exact Mass349.20
IUPAC Name2-[2-acetamidoethyl-[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl]amino]propanoic acid
SMILESCC(=O)NCCN(CC(=O)NCCc1ccccc1C)C(C)C(=O)O
InChIInChI=1S/C18H27N3O4/c1-13-6-4-5-7-16(13)8-9-20-17(23)12-21(14(2)18(24)25)11-10-19-15(3)22/h4-7,14H,8-12H2,1-3H3,(H,19,22)(H,20,23)(H,24,25)
InChIKeyMGJTWBHBHWSHLO-UHFFFAOYSA-N
XLogP0.56
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 50.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-acetamidoethyl-[2-(4-methylanilino)-2-oxoethyl]amino]propanoic acid
CID 122120620
2-[2-acetamidoethyl-[2-[(3-fluoro-4-methylphenyl)methylamino]-2-oxoethyl]amino]propanoic acid
CID 122120515
2-[2-acetamidoethyl-[(5-fluoro-2-methylphenyl)methyl]amino]propanoic acid
CID 122039389
2-[2-acetamidoethyl-[2-[(3,4-dimethylphenyl)carbamoylamino]-2-oxoethyl]amino]propanoic acid
CID 122120523
2-[methyl-[2-[(2-methylphenyl)methylamino]-2-oxoethyl]amino]propanoic acid;hydrochloride
CID 119913207
2-[2-acetamidoethyl-[(3-bromo-2-fluorophenyl)methyl]amino]propanoic acid
CID 122039207
2-[2-acetamidoethyl-[2-(3-methylsulfanylanilino)-2-oxoethyl]amino]propanoic acid
CID 122120592
(2R)-2-chloro-N-[2-(2-methylphenyl)ethyl]propanamide
CID 51921905
2-[methyl-[(2-methylphenyl)methyl]amino]propanoic acid
CID 61412127
2-methyl-3-[methyl-[2-(2-methylphenyl)ethylcarbamoyl]amino]propanoic acid
CID 79757557
2-[2-acetamidoethyl-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]amino]propanoic acid
CID 122120629
3,4,4-trimethyl-N-[2-(2-methylphenyl)ethyl]pentanamide
CID 86901199

Frequently Asked Questions

What is the IUPAC name of 2-[2-acetamidoethyl-[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl]amino]propanoic acid?
The IUPAC name of 2-[2-acetamidoethyl-[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl]amino]propanoic acid (CID 122120526) is 2-[2-acetamidoethyl-[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl]amino]propanoic acid.
What is the SMILES notation for 2-[2-acetamidoethyl-[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl]amino]propanoic acid?
The canonical SMILES for 2-[2-acetamidoethyl-[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl]amino]propanoic acid is CC(=O)NCCN(CC(=O)NCCc1ccccc1C)C(C)C(=O)O.
What is the InChIKey of 2-[2-acetamidoethyl-[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl]amino]propanoic acid?
The InChIKey is MGJTWBHBHWSHLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O4/c1-13-6-4-5-7-16(13)8-9-20-17(23)12-21(14(2)18(24)25)11-10-19-15(3)22/h4-7,14H,8-12H2,1-3H3,(H,19,22)(H,20,23)(H,24,25).
What are the key properties of 2-[2-acetamidoethyl-[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl]amino]propanoic acid?
2-[2-acetamidoethyl-[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl]amino]propanoic acid has a molecular weight of 349.43 g/mol, XLogP of 0.56, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-acetamidoethyl-[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl]amino]propanoic acid is sourced from PubChem (CID 122120526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).