3-(3-phenylbutanoylamino)-3-(4-propan-2-yloxyphenyl)propanoic acid

C22H27NO4 — CID 4042816

IUPAC3-(3-phenylbutanoylamino)-3-(4-propan-2-yloxyphenyl)propanoic acid
SMILESCC(C)Oc1ccc(C(CC(=O)O)NC(=O)CC(C)c2ccccc2)cc1
InChIInChI=1S/C22H27NO4/c1-15(2)27-19-11-9-18(10-12-19)20(14-22(25)26)23-21(24)13-16(3)17-7-5-4-6-8-17/h4-12,15-16,20H,13-14H2,1-3H3,(H,23,24)(H,25,26)
InChIKeyAYULTRPGSKOZKK-UHFFFAOYSA-N
MW369.46 g/mol
LogP4.30
Rot. Bonds9

About 3-(3-phenylbutanoylamino)-3-(4-propan-2-yloxyphenyl)propanoic acid

3-(3-phenylbutanoylamino)-3-(4-propan-2-yloxyphenyl)propanoic acid (PubChem CID 4042816) has the molecular formula C22H27NO4 and a molecular weight of 369.46 g/mol. Its IUPAC name is 3-(3-phenylbutanoylamino)-3-(4-propan-2-yloxyphenyl)propanoic acid.

Molecular Properties

Compound Name3-(3-phenylbutanoylamino)-3-(4-propan-2-yloxyphenyl)propanoic acid
PubChem CID4042816
Molecular FormulaC22H27NO4
Molecular Weight369.46 g/mol
Exact Mass369.19
IUPAC Name3-(3-phenylbutanoylamino)-3-(4-propan-2-yloxyphenyl)propanoic acid
SMILESCC(C)Oc1ccc(C(CC(=O)O)NC(=O)CC(C)c2ccccc2)cc1
InChIInChI=1S/C22H27NO4/c1-15(2)27-19-11-9-18(10-12-19)20(14-22(25)26)23-21(24)13-16(3)17-7-5-4-6-8-17/h4-12,15-16,20H,13-14H2,1-3H3,(H,23,24)(H,25,26)
InChIKeyAYULTRPGSKOZKK-UHFFFAOYSA-N
XLogP4.30
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.46
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-3-[[(3S)-3-phenylbutanoyl]amino]-3-(4-propan-2-yloxyphenyl)propanoate
CID 7044840
(3R)-3-phenyl-3-[(4-propan-2-yloxybenzoyl)amino]propanoic acid
CID 40514082
3-phenyl-3-(4-propan-2-yloxyphenyl)propanoic acid
CID 2939109
(3R)-3-[[2-(4-chlorophenyl)acetyl]amino]-3-(4-propan-2-yloxyphenyl)propanoic acid
CID 1263720
(3R)-3-(4-propan-2-yloxyphenyl)-3-(thiophene-2-carbonylamino)propanoic acid
CID 1263207
(3R)-3-(4-cyclopentyloxyphenyl)-3-[[(3S)-3-phenylbutanoyl]amino]propanoate
CID 7320291
azanium N-hydroxy-3-[4-(1-phenylethoxy)phenyl]butanamide
CID 19868724
N-[1-(4-chlorophenyl)propyl]-3-phenylbutanamide
CID 24613384
3-[3-(2-fluorophenyl)butanoylamino]-3-phenylpropanoic acid
CID 119114018
3-[(4-chlorobenzoyl)amino]-3-(4-propan-2-yloxyphenyl)propanoic acid
CID 3927464
3-[(4-fluorobenzoyl)amino]-3-(4-propan-2-yloxyphenyl)propanoic acid
CID 3934367
3-phenyl-N-(1-phenylethyl)butanamide
CID 85158546

Frequently Asked Questions

What is the IUPAC name of 3-(3-phenylbutanoylamino)-3-(4-propan-2-yloxyphenyl)propanoic acid?
The IUPAC name of 3-(3-phenylbutanoylamino)-3-(4-propan-2-yloxyphenyl)propanoic acid (CID 4042816) is 3-(3-phenylbutanoylamino)-3-(4-propan-2-yloxyphenyl)propanoic acid.
What is the SMILES notation for 3-(3-phenylbutanoylamino)-3-(4-propan-2-yloxyphenyl)propanoic acid?
The canonical SMILES for 3-(3-phenylbutanoylamino)-3-(4-propan-2-yloxyphenyl)propanoic acid is CC(C)Oc1ccc(C(CC(=O)O)NC(=O)CC(C)c2ccccc2)cc1.
What is the InChIKey of 3-(3-phenylbutanoylamino)-3-(4-propan-2-yloxyphenyl)propanoic acid?
The InChIKey is AYULTRPGSKOZKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO4/c1-15(2)27-19-11-9-18(10-12-19)20(14-22(25)26)23-21(24)13-16(3)17-7-5-4-6-8-17/h4-12,15-16,20H,13-14H2,1-3H3,(H,23,24)(H,25,26).
What are the key properties of 3-(3-phenylbutanoylamino)-3-(4-propan-2-yloxyphenyl)propanoic acid?
3-(3-phenylbutanoylamino)-3-(4-propan-2-yloxyphenyl)propanoic acid has a molecular weight of 369.46 g/mol, XLogP of 4.30, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-phenylbutanoylamino)-3-(4-propan-2-yloxyphenyl)propanoic acid is sourced from PubChem (CID 4042816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).