2-[[3-[[benzyl(methyl)amino]methyl]benzoyl]-propan-2-ylamino]acetic acid

C21H26N2O3 — CID 120580855

IUPAC2-[[3-[[benzyl(methyl)amino]methyl]benzoyl]-propan-2-ylamino]acetic acid
SMILESCC(C)N(CC(=O)O)C(=O)c1cccc(CN(C)Cc2ccccc2)c1
InChIInChI=1S/C21H26N2O3/c1-16(2)23(15-20(24)25)21(26)19-11-7-10-18(12-19)14-22(3)13-17-8-5-4-6-9-17/h4-12,16H,13-15H2,1-3H3,(H,24,25)
InChIKeySEXGXXYQMFSWIO-UHFFFAOYSA-N
MW354.45 g/mol
LogP3.25
Rot. Bonds8

About 2-[[3-[[benzyl(methyl)amino]methyl]benzoyl]-propan-2-ylamino]acetic acid

2-[[3-[[benzyl(methyl)amino]methyl]benzoyl]-propan-2-ylamino]acetic acid (PubChem CID 120580855) has the molecular formula C21H26N2O3 and a molecular weight of 354.45 g/mol. Its IUPAC name is 2-[[3-[[benzyl(methyl)amino]methyl]benzoyl]-propan-2-ylamino]acetic acid.

Molecular Properties

Compound Name2-[[3-[[benzyl(methyl)amino]methyl]benzoyl]-propan-2-ylamino]acetic acid
PubChem CID120580855
Molecular FormulaC21H26N2O3
Molecular Weight354.45 g/mol
Exact Mass354.19
IUPAC Name2-[[3-[[benzyl(methyl)amino]methyl]benzoyl]-propan-2-ylamino]acetic acid
SMILESCC(C)N(CC(=O)O)C(=O)c1cccc(CN(C)Cc2ccccc2)c1
InChIInChI=1S/C21H26N2O3/c1-16(2)23(15-20(24)25)21(26)19-11-7-10-18(12-19)14-22(3)13-17-8-5-4-6-9-17/h4-12,16H,13-15H2,1-3H3,(H,24,25)
InChIKeySEXGXXYQMFSWIO-UHFFFAOYSA-N
XLogP3.25
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[benzoyl(propan-2-yl)amino]acetic acid
CID 60830657
2-[[3-(benzenesulfonylmethyl)benzoyl]-propan-2-ylamino]acetic acid
CID 119198774
2-[[3-(benzylsulfamoyl)benzoyl]-propan-2-ylamino]acetic acid
CID 119198279
2-[3-[(2,4-difluorophenyl)methyl-propan-2-ylcarbamoyl]phenyl]acetic acid
CID 166275778
2-[(3-methylphenyl)methyl-propan-2-ylamino]acetic acid
CID 39244683
2-[[(3-chlorophenyl)methyl-methylcarbamoyl]-propan-2-ylamino]acetic acid
CID 61417134
N-benzyl-N-propan-2-ylacetamide
CID 23534449
N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-3-chloro-N-propan-2-ylbenzamide
CID 1059599
N-benzyl-3-bromo-4-methyl-N-propan-2-ylbenzamide
CID 81457215
2-[(4-methylbenzoyl)-propan-2-ylamino]acetic acid
CID 60830660
2-[1,3-benzothiazole-6-carbonyl(propan-2-yl)amino]acetic acid
CID 60832571
N-[(3-aminophenyl)methyl]-3-fluoro-N-propan-2-ylbenzamide
CID 43460200

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[[benzyl(methyl)amino]methyl]benzoyl]-propan-2-ylamino]acetic acid?
The IUPAC name of 2-[[3-[[benzyl(methyl)amino]methyl]benzoyl]-propan-2-ylamino]acetic acid (CID 120580855) is 2-[[3-[[benzyl(methyl)amino]methyl]benzoyl]-propan-2-ylamino]acetic acid.
What is the SMILES notation for 2-[[3-[[benzyl(methyl)amino]methyl]benzoyl]-propan-2-ylamino]acetic acid?
The canonical SMILES for 2-[[3-[[benzyl(methyl)amino]methyl]benzoyl]-propan-2-ylamino]acetic acid is CC(C)N(CC(=O)O)C(=O)c1cccc(CN(C)Cc2ccccc2)c1.
What is the InChIKey of 2-[[3-[[benzyl(methyl)amino]methyl]benzoyl]-propan-2-ylamino]acetic acid?
The InChIKey is SEXGXXYQMFSWIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3/c1-16(2)23(15-20(24)25)21(26)19-11-7-10-18(12-19)14-22(3)13-17-8-5-4-6-9-17/h4-12,16H,13-15H2,1-3H3,(H,24,25).
What are the key properties of 2-[[3-[[benzyl(methyl)amino]methyl]benzoyl]-propan-2-ylamino]acetic acid?
2-[[3-[[benzyl(methyl)amino]methyl]benzoyl]-propan-2-ylamino]acetic acid has a molecular weight of 354.45 g/mol, XLogP of 3.25, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[[benzyl(methyl)amino]methyl]benzoyl]-propan-2-ylamino]acetic acid is sourced from PubChem (CID 120580855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).