4-(2,2-dimethylbutanoylamino)-4-phenylbutanoic acid

C16H23NO3 — CID 62680099

IUPAC4-(2,2-dimethylbutanoylamino)-4-phenylbutanoic acid
SMILESCCC(C)(C)C(=O)NC(CCC(=O)O)c1ccccc1
InChIInChI=1S/C16H23NO3/c1-4-16(2,3)15(20)17-13(10-11-14(18)19)12-8-6-5-7-9-12/h5-9,13H,4,10-11H2,1-3H3,(H,17,20)(H,18,19)
InChIKeyXTTVIFKYOVEWBL-UHFFFAOYSA-N
MW277.36 g/mol
LogP3.14
Rot. Bonds7

About 4-(2,2-dimethylbutanoylamino)-4-phenylbutanoic acid

4-(2,2-dimethylbutanoylamino)-4-phenylbutanoic acid (PubChem CID 62680099) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is 4-(2,2-dimethylbutanoylamino)-4-phenylbutanoic acid.

Molecular Properties

Compound Name4-(2,2-dimethylbutanoylamino)-4-phenylbutanoic acid
PubChem CID62680099
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name4-(2,2-dimethylbutanoylamino)-4-phenylbutanoic acid
SMILESCCC(C)(C)C(=O)NC(CCC(=O)O)c1ccccc1
InChIInChI=1S/C16H23NO3/c1-4-16(2,3)15(20)17-13(10-11-14(18)19)12-8-6-5-7-9-12/h5-9,13H,4,10-11H2,1-3H3,(H,17,20)(H,18,19)
InChIKeyXTTVIFKYOVEWBL-UHFFFAOYSA-N
XLogP3.14
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-(2-methylbutanoylamino)-4-phenylbutanoic acid
CID 60825193
4-phenyl-4-[[(2S)-2-phenylpropanoyl]amino]butanoic acid
CID 120686337
4-[(2-ethoxyacetyl)amino]-4-phenylbutanoic acid
CID 60825345
4-[[cyclopropyl(ethyl)carbamoyl]amino]-4-phenylbutanoic acid
CID 61195062
4-[(2-aminoacetyl)amino]-4-phenylbutanoic acid
CID 61161871
4-[[5-(ethylamino)-5-oxopentanoyl]amino]-4-phenylbutanoic acid
CID 119201300
4-(3-ethoxypropanoylamino)-4-phenylbutanoic acid
CID 62589345
4-(butan-2-ylamino)-4-phenylbutanoic acid
CID 79694517
4-[[5-oxo-5-(propan-2-ylamino)pentanoyl]amino]-4-phenylbutanoic acid
CID 119201158
4-[[2-methyl-3-(methylamino)propanoyl]amino]-4-phenylbutanoic acid
CID 79203169
4-[(2-amino-3-methylpentanoyl)amino]-4-phenylbutanoic acid
CID 61162447
4-[[(2S)-2-aminohexanoyl]amino]-4-phenylbutanoic acid
CID 107144822

Frequently Asked Questions

What is the IUPAC name of 4-(2,2-dimethylbutanoylamino)-4-phenylbutanoic acid?
The IUPAC name of 4-(2,2-dimethylbutanoylamino)-4-phenylbutanoic acid (CID 62680099) is 4-(2,2-dimethylbutanoylamino)-4-phenylbutanoic acid.
What is the SMILES notation for 4-(2,2-dimethylbutanoylamino)-4-phenylbutanoic acid?
The canonical SMILES for 4-(2,2-dimethylbutanoylamino)-4-phenylbutanoic acid is CCC(C)(C)C(=O)NC(CCC(=O)O)c1ccccc1.
What is the InChIKey of 4-(2,2-dimethylbutanoylamino)-4-phenylbutanoic acid?
The InChIKey is XTTVIFKYOVEWBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-4-16(2,3)15(20)17-13(10-11-14(18)19)12-8-6-5-7-9-12/h5-9,13H,4,10-11H2,1-3H3,(H,17,20)(H,18,19).
What are the key properties of 4-(2,2-dimethylbutanoylamino)-4-phenylbutanoic acid?
4-(2,2-dimethylbutanoylamino)-4-phenylbutanoic acid has a molecular weight of 277.36 g/mol, XLogP of 3.14, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-dimethylbutanoylamino)-4-phenylbutanoic acid is sourced from PubChem (CID 62680099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).