4-[[2-[(2-acetamidoacetyl)amino]acetyl]amino]-4-phenylbutanoic acid

C16H21N3O5 — CID 119201409

IUPAC4-[[2-[(2-acetamidoacetyl)amino]acetyl]amino]-4-phenylbutanoic acid
SMILESCC(=O)NCC(=O)NCC(=O)NC(CCC(=O)O)c1ccccc1
InChIInChI=1S/C16H21N3O5/c1-11(20)17-9-14(21)18-10-15(22)19-13(7-8-16(23)24)12-5-3-2-4-6-12/h2-6,13H,7-10H2,1H3,(H,17,20)(H,18,21)(H,19,22)(H,23,24)
InChIKeyYCHZGVHCWJLXIE-UHFFFAOYSA-N
MW335.36 g/mol
LogP-0.04
Rot. Bonds9

About 4-[[2-[(2-acetamidoacetyl)amino]acetyl]amino]-4-phenylbutanoic acid

4-[[2-[(2-acetamidoacetyl)amino]acetyl]amino]-4-phenylbutanoic acid (PubChem CID 119201409) has the molecular formula C16H21N3O5 and a molecular weight of 335.36 g/mol. Its IUPAC name is 4-[[2-[(2-acetamidoacetyl)amino]acetyl]amino]-4-phenylbutanoic acid.

Molecular Properties

Compound Name4-[[2-[(2-acetamidoacetyl)amino]acetyl]amino]-4-phenylbutanoic acid
PubChem CID119201409
Molecular FormulaC16H21N3O5
Molecular Weight335.36 g/mol
Exact Mass335.15
IUPAC Name4-[[2-[(2-acetamidoacetyl)amino]acetyl]amino]-4-phenylbutanoic acid
SMILESCC(=O)NCC(=O)NCC(=O)NC(CCC(=O)O)c1ccccc1
InChIInChI=1S/C16H21N3O5/c1-11(20)17-9-14(21)18-10-15(22)19-13(7-8-16(23)24)12-5-3-2-4-6-12/h2-6,13H,7-10H2,1H3,(H,17,20)(H,18,21)(H,19,22)(H,23,24)
InChIKeyYCHZGVHCWJLXIE-UHFFFAOYSA-N
XLogP-0.04
TPSA124.60 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 5-0.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(2-aminoacetyl)amino]-4-phenylbutanoic acid
CID 61161871
4-[[5-(ethylamino)-5-oxopentanoyl]amino]-4-phenylbutanoic acid
CID 119201300
2-acetamido-N-[2-oxo-2-[(2,2,2-trifluoro-1-phenylethyl)amino]ethyl]acetamide
CID 51094643
4-[[5-oxo-5-(propan-2-ylamino)pentanoyl]amino]-4-phenylbutanoic acid
CID 119201158
4-[(2-ethoxyacetyl)amino]-4-phenylbutanoic acid
CID 60825345
4-(3-ethoxypropanoylamino)-4-phenylbutanoic acid
CID 62589345
4-phenyl-4-[[(2S)-2-phenylpropanoyl]amino]butanoic acid
CID 120686337
4-(2-methylbutanoylamino)-4-phenylbutanoic acid
CID 60825193
4-(2,2-dimethylbutanoylamino)-4-phenylbutanoic acid
CID 62680099
2-[[2-(1-phenylpropylcarbamoylamino)acetyl]amino]acetic acid
CID 62306268
4-(2,4-dimethylpent-4-enoylamino)-4-phenylbutanoic acid
CID 120686341
N-(4-oxo-1,4-diphenylbutyl)acetamide
CID 13252857

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(2-acetamidoacetyl)amino]acetyl]amino]-4-phenylbutanoic acid?
The IUPAC name of 4-[[2-[(2-acetamidoacetyl)amino]acetyl]amino]-4-phenylbutanoic acid (CID 119201409) is 4-[[2-[(2-acetamidoacetyl)amino]acetyl]amino]-4-phenylbutanoic acid.
What is the SMILES notation for 4-[[2-[(2-acetamidoacetyl)amino]acetyl]amino]-4-phenylbutanoic acid?
The canonical SMILES for 4-[[2-[(2-acetamidoacetyl)amino]acetyl]amino]-4-phenylbutanoic acid is CC(=O)NCC(=O)NCC(=O)NC(CCC(=O)O)c1ccccc1.
What is the InChIKey of 4-[[2-[(2-acetamidoacetyl)amino]acetyl]amino]-4-phenylbutanoic acid?
The InChIKey is YCHZGVHCWJLXIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O5/c1-11(20)17-9-14(21)18-10-15(22)19-13(7-8-16(23)24)12-5-3-2-4-6-12/h2-6,13H,7-10H2,1H3,(H,17,20)(H,18,21)(H,19,22)(H,23,24).
What are the key properties of 4-[[2-[(2-acetamidoacetyl)amino]acetyl]amino]-4-phenylbutanoic acid?
4-[[2-[(2-acetamidoacetyl)amino]acetyl]amino]-4-phenylbutanoic acid has a molecular weight of 335.36 g/mol, XLogP of -0.04, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(2-acetamidoacetyl)amino]acetyl]amino]-4-phenylbutanoic acid is sourced from PubChem (CID 119201409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).