2-[[2-[acetyl(2-phenylethyl)amino]acetyl]amino]butanoic acid

C16H22N2O4 — CID 120523315

IUPAC2-[[2-[acetyl(2-phenylethyl)amino]acetyl]amino]butanoic acid
SMILESCCC(NC(=O)CN(CCc1ccccc1)C(C)=O)C(=O)O
InChIInChI=1S/C16H22N2O4/c1-3-14(16(21)22)17-15(20)11-18(12(2)19)10-9-13-7-5-4-6-8-13/h4-8,14H,3,9-11H2,1-2H3,(H,17,20)(H,21,22)
InChIKeyCYLQOFAOERFMGD-UHFFFAOYSA-N
MW306.36 g/mol
LogP1.06
Rot. Bonds8

About 2-[[2-[acetyl(2-phenylethyl)amino]acetyl]amino]butanoic acid

2-[[2-[acetyl(2-phenylethyl)amino]acetyl]amino]butanoic acid (PubChem CID 120523315) has the molecular formula C16H22N2O4 and a molecular weight of 306.36 g/mol. Its IUPAC name is 2-[[2-[acetyl(2-phenylethyl)amino]acetyl]amino]butanoic acid.

Molecular Properties

Compound Name2-[[2-[acetyl(2-phenylethyl)amino]acetyl]amino]butanoic acid
PubChem CID120523315
Molecular FormulaC16H22N2O4
Molecular Weight306.36 g/mol
Exact Mass306.16
IUPAC Name2-[[2-[acetyl(2-phenylethyl)amino]acetyl]amino]butanoic acid
SMILESCCC(NC(=O)CN(CCc1ccccc1)C(C)=O)C(=O)O
InChIInChI=1S/C16H22N2O4/c1-3-14(16(21)22)17-15(20)11-18(12(2)19)10-9-13-7-5-4-6-8-13/h4-8,14H,3,9-11H2,1-2H3,(H,17,20)(H,21,22)
InChIKeyCYLQOFAOERFMGD-UHFFFAOYSA-N
XLogP1.06
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[2-[acetyl(2-phenylethyl)amino]acetyl]amino]-4-methylpentanoic acid
CID 120516084
2-[[2-[acetyl(2-phenylethyl)amino]acetyl]amino]-2-cyclopropylacetic acid
CID 120521212
3-[[2-[acetyl(2-phenylethyl)amino]acetyl]amino]-2-methyl-3-phenylpropanoic acid
CID 120522235
3-[[2-[acetyl(2-phenylethyl)amino]acetyl]amino]-3-phenylpropanoic acid
CID 120512417
3-[[2-[acetyl(2-phenylethyl)amino]acetyl]amino]-3-(2-methylphenyl)propanoic acid
CID 120532109
N-(4-acetamidophenyl)-2-[acetyl(2-phenylethyl)amino]acetamide
CID 113164087
2-[acetyl(2-phenylethyl)amino]-N,N-dipropylacetamide
CID 113164026
2-[acetyl(2-phenylethyl)amino]-N-(2,4-dimethylphenyl)acetamide
CID 113164038
4-[2-[[2-[acetyl(2-phenylethyl)amino]acetyl]amino]ethyl]benzoic acid
CID 120512997
2-(3-methylpentanoylamino)-4-phenylbutanoic acid
CID 114916667
methyl 3-[[2-[acetyl(2-phenylethyl)amino]acetyl]amino]benzoate
CID 113164089
4-[[2-[acetyl(2-phenylethyl)amino]acetyl]amino]cyclohexane-1-carboxylic acid
CID 120524552

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[acetyl(2-phenylethyl)amino]acetyl]amino]butanoic acid?
The IUPAC name of 2-[[2-[acetyl(2-phenylethyl)amino]acetyl]amino]butanoic acid (CID 120523315) is 2-[[2-[acetyl(2-phenylethyl)amino]acetyl]amino]butanoic acid.
What is the SMILES notation for 2-[[2-[acetyl(2-phenylethyl)amino]acetyl]amino]butanoic acid?
The canonical SMILES for 2-[[2-[acetyl(2-phenylethyl)amino]acetyl]amino]butanoic acid is CCC(NC(=O)CN(CCc1ccccc1)C(C)=O)C(=O)O.
What is the InChIKey of 2-[[2-[acetyl(2-phenylethyl)amino]acetyl]amino]butanoic acid?
The InChIKey is CYLQOFAOERFMGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O4/c1-3-14(16(21)22)17-15(20)11-18(12(2)19)10-9-13-7-5-4-6-8-13/h4-8,14H,3,9-11H2,1-2H3,(H,17,20)(H,21,22).
What are the key properties of 2-[[2-[acetyl(2-phenylethyl)amino]acetyl]amino]butanoic acid?
2-[[2-[acetyl(2-phenylethyl)amino]acetyl]amino]butanoic acid has a molecular weight of 306.36 g/mol, XLogP of 1.06, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[acetyl(2-phenylethyl)amino]acetyl]amino]butanoic acid is sourced from PubChem (CID 120523315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).