4-[3-(2,2-dimethylpropanoylamino)propanoylamino]-5-phenylpentanoic acid

C19H28N2O4 — CID 120546957

IUPAC4-[3-(2,2-dimethylpropanoylamino)propanoylamino]-5-phenylpentanoic acid
SMILESCC(C)(C)C(=O)NCCC(=O)NC(CCC(=O)O)Cc1ccccc1
InChIInChI=1S/C19H28N2O4/c1-19(2,3)18(25)20-12-11-16(22)21-15(9-10-17(23)24)13-14-7-5-4-6-8-14/h4-8,15H,9-13H2,1-3H3,(H,20,25)(H,21,22)(H,23,24)
InChIKeyUOAYFZMAJIIYCY-UHFFFAOYSA-N
MW348.44 g/mol
LogP2.13
Rot. Bonds9

About 4-[3-(2,2-dimethylpropanoylamino)propanoylamino]-5-phenylpentanoic acid

4-[3-(2,2-dimethylpropanoylamino)propanoylamino]-5-phenylpentanoic acid (PubChem CID 120546957) has the molecular formula C19H28N2O4 and a molecular weight of 348.44 g/mol. Its IUPAC name is 4-[3-(2,2-dimethylpropanoylamino)propanoylamino]-5-phenylpentanoic acid.

Molecular Properties

Compound Name4-[3-(2,2-dimethylpropanoylamino)propanoylamino]-5-phenylpentanoic acid
PubChem CID120546957
Molecular FormulaC19H28N2O4
Molecular Weight348.44 g/mol
Exact Mass348.20
IUPAC Name4-[3-(2,2-dimethylpropanoylamino)propanoylamino]-5-phenylpentanoic acid
SMILESCC(C)(C)C(=O)NCCC(=O)NC(CCC(=O)O)Cc1ccccc1
InChIInChI=1S/C19H28N2O4/c1-19(2,3)18(25)20-12-11-16(22)21-15(9-10-17(23)24)13-14-7-5-4-6-8-14/h4-8,15H,9-13H2,1-3H3,(H,20,25)(H,21,22)(H,23,24)
InChIKeyUOAYFZMAJIIYCY-UHFFFAOYSA-N
XLogP2.13
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 52.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

5-phenyl-4-(propanoylamino)pentanoic acid
CID 120547072
4-[3-(furan-2-carbonylamino)propanoylamino]-5-phenylpentanoic acid
CID 120547174
5-phenyl-4-[(2-phenylacetyl)amino]pentanoic acid
CID 120547336
(4R)-4-[[(4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoyl]amino]-5-phenylpentanoic acid
CID 122210174
5-phenyl-4-[[2-[(2-phenylacetyl)amino]acetyl]amino]pentanoic acid
CID 120547172
4-[(2-methylsulfanylacetyl)amino]-5-phenylpentanoic acid
CID 120546684
4-(3-fluorobutylcarbamoylamino)-5-phenylpentanoic acid
CID 122015478
3-acetamido-N-(1-hydroxy-3-phenylpropan-2-yl)propanamide
CID 63260698
4-(3-methylsulfanylpropylcarbamoylamino)-5-phenylpentanoic acid
CID 122002828
4-(4-methylpent-3-enylcarbamoylamino)-5-phenylpentanoic acid
CID 122011533
4-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]-5-phenylpentanoic acid
CID 120690180
4-[(2-cyclohexylacetyl)amino]-5-phenylpentanoic acid
CID 120546889

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2,2-dimethylpropanoylamino)propanoylamino]-5-phenylpentanoic acid?
The IUPAC name of 4-[3-(2,2-dimethylpropanoylamino)propanoylamino]-5-phenylpentanoic acid (CID 120546957) is 4-[3-(2,2-dimethylpropanoylamino)propanoylamino]-5-phenylpentanoic acid.
What is the SMILES notation for 4-[3-(2,2-dimethylpropanoylamino)propanoylamino]-5-phenylpentanoic acid?
The canonical SMILES for 4-[3-(2,2-dimethylpropanoylamino)propanoylamino]-5-phenylpentanoic acid is CC(C)(C)C(=O)NCCC(=O)NC(CCC(=O)O)Cc1ccccc1.
What is the InChIKey of 4-[3-(2,2-dimethylpropanoylamino)propanoylamino]-5-phenylpentanoic acid?
The InChIKey is UOAYFZMAJIIYCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O4/c1-19(2,3)18(25)20-12-11-16(22)21-15(9-10-17(23)24)13-14-7-5-4-6-8-14/h4-8,15H,9-13H2,1-3H3,(H,20,25)(H,21,22)(H,23,24).
What are the key properties of 4-[3-(2,2-dimethylpropanoylamino)propanoylamino]-5-phenylpentanoic acid?
4-[3-(2,2-dimethylpropanoylamino)propanoylamino]-5-phenylpentanoic acid has a molecular weight of 348.44 g/mol, XLogP of 2.13, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2,2-dimethylpropanoylamino)propanoylamino]-5-phenylpentanoic acid is sourced from PubChem (CID 120546957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).