3-[[2-[4-(2-methylpropyl)phenyl]acetyl]amino]butanoic acid

C16H23NO3 — CID 119220881

IUPAC3-[[2-[4-(2-methylpropyl)phenyl]acetyl]amino]butanoic acid
SMILESCC(C)Cc1ccc(CC(=O)NC(C)CC(=O)O)cc1
InChIInChI=1S/C16H23NO3/c1-11(2)8-13-4-6-14(7-5-13)10-15(18)17-12(3)9-16(19)20/h4-7,11-12H,8-10H2,1-3H3,(H,17,18)(H,19,20)
InChIKeyDDXJXWSVOXCISV-UHFFFAOYSA-N
MW277.36 g/mol
LogP2.41
Rot. Bonds7

About 3-[[2-[4-(2-methylpropyl)phenyl]acetyl]amino]butanoic acid

3-[[2-[4-(2-methylpropyl)phenyl]acetyl]amino]butanoic acid (PubChem CID 119220881) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is 3-[[2-[4-(2-methylpropyl)phenyl]acetyl]amino]butanoic acid.

Molecular Properties

Compound Name3-[[2-[4-(2-methylpropyl)phenyl]acetyl]amino]butanoic acid
PubChem CID119220881
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name3-[[2-[4-(2-methylpropyl)phenyl]acetyl]amino]butanoic acid
SMILESCC(C)Cc1ccc(CC(=O)NC(C)CC(=O)O)cc1
InChIInChI=1S/C16H23NO3/c1-11(2)8-13-4-6-14(7-5-13)10-15(18)17-12(3)9-16(19)20/h4-7,11-12H,8-10H2,1-3H3,(H,17,18)(H,19,20)
InChIKeyDDXJXWSVOXCISV-UHFFFAOYSA-N
XLogP2.41
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 ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(3R)-3-[[2-(4-bromophenyl)acetyl]amino]butanoic acid
CID 93262777
2-[4-(2-methylpropyl)phenyl]-N-propan-2-ylacetamide
CID 78814712
3-[[2-(4-butylphenyl)acetyl]amino]butanoic acid
CID 43172656
(2R)-3-methyl-2-[[2-[4-(2-methylpropyl)phenyl]acetyl]amino]butanoic acid
CID 119369042
2-[4-(2-methylpropyl)phenyl]-N-(1-phenylethyl)acetamide
CID 86249193
(2S)-4-methyl-2-[[2-[[2-[4-(2-methylpropyl)phenyl]acetyl]amino]acetyl]amino]pentanoic acid
CID 120695655
methyl 2-[4-(2-methylpropyl)phenyl]acetate
CID 10987436
3-[4-(2-methylpropyl)anilino]-3-oxopropanoic acid
CID 115163213
2-[4-(2-methylpropyl)phenyl]-N-propylacetamide
CID 78814444
(3R)-3-amino-3-[4-(2-methylpropyl)phenyl]propanoic acid
CID 940967
3-[[2-(2-chlorophenyl)acetyl]amino]butanoic acid
CID 43240713
3-[[2-(2,6-dichlorophenyl)acetyl]amino]butanoic acid
CID 43092444

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[4-(2-methylpropyl)phenyl]acetyl]amino]butanoic acid?
The IUPAC name of 3-[[2-[4-(2-methylpropyl)phenyl]acetyl]amino]butanoic acid (CID 119220881) is 3-[[2-[4-(2-methylpropyl)phenyl]acetyl]amino]butanoic acid.
What is the SMILES notation for 3-[[2-[4-(2-methylpropyl)phenyl]acetyl]amino]butanoic acid?
The canonical SMILES for 3-[[2-[4-(2-methylpropyl)phenyl]acetyl]amino]butanoic acid is CC(C)Cc1ccc(CC(=O)NC(C)CC(=O)O)cc1.
What is the InChIKey of 3-[[2-[4-(2-methylpropyl)phenyl]acetyl]amino]butanoic acid?
The InChIKey is DDXJXWSVOXCISV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-11(2)8-13-4-6-14(7-5-13)10-15(18)17-12(3)9-16(19)20/h4-7,11-12H,8-10H2,1-3H3,(H,17,18)(H,19,20).
What are the key properties of 3-[[2-[4-(2-methylpropyl)phenyl]acetyl]amino]butanoic acid?
3-[[2-[4-(2-methylpropyl)phenyl]acetyl]amino]butanoic acid has a molecular weight of 277.36 g/mol, XLogP of 2.41, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[4-(2-methylpropyl)phenyl]acetyl]amino]butanoic acid is sourced from PubChem (CID 119220881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).