5-(tert-butylamino)-5-oxo-3-phenylpentanoic acid

C15H21NO3 — CID 3580533

IUPAC5-(tert-butylamino)-5-oxo-3-phenylpentanoic acid
SMILESCC(C)(C)NC(=O)CC(CC(=O)O)c1ccccc1
InChIInChI=1S/C15H21NO3/c1-15(2,3)16-13(17)9-12(10-14(18)19)11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3,(H,16,17)(H,18,19)
InChIKeyYXIBWSNBWFLHSC-UHFFFAOYSA-N
MW263.34 g/mol
LogP2.55
Rot. Bonds5

About 5-(tert-butylamino)-5-oxo-3-phenylpentanoic acid

5-(tert-butylamino)-5-oxo-3-phenylpentanoic acid (PubChem CID 3580533) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is 5-(tert-butylamino)-5-oxo-3-phenylpentanoic acid.

Molecular Properties

Compound Name5-(tert-butylamino)-5-oxo-3-phenylpentanoic acid
PubChem CID3580533
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Name5-(tert-butylamino)-5-oxo-3-phenylpentanoic acid
SMILESCC(C)(C)NC(=O)CC(CC(=O)O)c1ccccc1
InChIInChI=1S/C15H21NO3/c1-15(2,3)16-13(17)9-12(10-14(18)19)11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3,(H,16,17)(H,18,19)
InChIKeyYXIBWSNBWFLHSC-UHFFFAOYSA-N
XLogP2.55
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(S)-5-Biphenyl-4-yl-4-(2-carboxy-ethylcarbamoyl)-pentanoic acid
CID 44292164
(2R,4S)-5-Biphenyl-4-yl-4-(4-carboxy-butyrylamino)-2-methyl-pentanoic acid
CID 11741513
2-Benzyl-4-(2-carboxy-ethylcarbamoyl)-5-phenyl-pentanoic acid
CID 14557662
2-Benzyl-4-(1-carboxy-ethylcarbamoyl)-5-phenyl-pentanoic acid
CID 14557663
2-Benzyl-4-(3-carboxy-propylcarbamoyl)-5-phenyl-pentanoic acid
CID 14557668
4-(2-Carboxy-ethylcarbamoyl)-2-phenethyl-6-phenyl-hexanoic acid
CID 14557712
N-(2-Phenethyl)glutaramic acid
CID 4301834
(R)-2-[(S)-3-Biphenyl-4-yl-2-(2-carboxy-ethylcarbamoyl)-propyl]-hexanoic acid
CID 10048056
(2R,4S)-5-Biphenyl-4-yl-4-(2-carboxy-ethylcarbamoyl)-2-methyl-pentanoic acid
CID 10475044
2-((1-(((1R,2R)-2-benzylcyclohexyl)carbamoyl)cyclopentyl)methyl)pentanoic acid
CID 11531417
2-Benzyl-4-(4-carboxy-butyrylamino)-5-phenyl-pentanoic acid
CID 14557727
4-(2-Carboxy-ethylcarbamoyl)-2-(4-isopropyl-benzyl)-5-(4-isopropyl-phenyl)-pentanoic acid
CID 44292382

Frequently Asked Questions

What is the IUPAC name of 5-(tert-butylamino)-5-oxo-3-phenylpentanoic acid?
The IUPAC name of 5-(tert-butylamino)-5-oxo-3-phenylpentanoic acid (CID 3580533) is 5-(tert-butylamino)-5-oxo-3-phenylpentanoic acid.
What is the SMILES notation for 5-(tert-butylamino)-5-oxo-3-phenylpentanoic acid?
The canonical SMILES for 5-(tert-butylamino)-5-oxo-3-phenylpentanoic acid is CC(C)(C)NC(=O)CC(CC(=O)O)c1ccccc1.
What is the InChIKey of 5-(tert-butylamino)-5-oxo-3-phenylpentanoic acid?
The InChIKey is YXIBWSNBWFLHSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3/c1-15(2,3)16-13(17)9-12(10-14(18)19)11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3,(H,16,17)(H,18,19).
What are the key properties of 5-(tert-butylamino)-5-oxo-3-phenylpentanoic acid?
5-(tert-butylamino)-5-oxo-3-phenylpentanoic acid has a molecular weight of 263.34 g/mol, XLogP of 2.55, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(tert-butylamino)-5-oxo-3-phenylpentanoic acid is sourced from PubChem (CID 3580533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).