3-[2-[4-(2-methylpropyl)phenyl]propanoylamino]propanoic acid

C16H23NO3 — CID 85049753

IUPAC3-[2-[4-(2-methylpropyl)phenyl]propanoylamino]propanoic acid
SMILESCC(C)Cc1ccc(C(C)C(=O)NCCC(=O)O)cc1
InChIInChI=1S/C16H23NO3/c1-11(2)10-13-4-6-14(7-5-13)12(3)16(20)17-9-8-15(18)19/h4-7,11-12H,8-10H2,1-3H3,(H,17,20)(H,18,19)
InChIKeyKUKAFLQSHGSKQA-UHFFFAOYSA-N
MW277.36 g/mol
LogP2.58
Rot. Bonds7

About 3-[2-[4-(2-methylpropyl)phenyl]propanoylamino]propanoic acid

3-[2-[4-(2-methylpropyl)phenyl]propanoylamino]propanoic acid (PubChem CID 85049753) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is 3-[2-[4-(2-methylpropyl)phenyl]propanoylamino]propanoic acid.

Molecular Properties

Compound Name3-[2-[4-(2-methylpropyl)phenyl]propanoylamino]propanoic acid
PubChem CID85049753
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name3-[2-[4-(2-methylpropyl)phenyl]propanoylamino]propanoic acid
SMILESCC(C)Cc1ccc(C(C)C(=O)NCCC(=O)O)cc1
InChIInChI=1S/C16H23NO3/c1-11(2)10-13-4-6-14(7-5-13)12(3)16(20)17-9-8-15(18)19/h4-7,11-12H,8-10H2,1-3H3,(H,17,20)(H,18,19)
InChIKeyKUKAFLQSHGSKQA-UHFFFAOYSA-N
XLogP2.58
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 ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]acetic acid
CID 101407950
(2R)-N-ethyl-2-[4-(2-methylpropyl)phenyl]propanamide;molecular hydrogen
CID 166540473
(2R)-2-[4-(2-methylpropyl)phenyl]-N-(2-phenylethyl)propanamide
CID 1228331
(2R)-N-[3-(methylamino)propyl]-2-[4-(2-methylpropyl)phenyl]propanamide
CID 11482780
N-(3,3-dimethylbutyl)-2-[4-(2-methylpropyl)phenyl]propanamide
CID 118460057
trimethyl-[3-[[(2R)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]propyl]azanium
CID 10274425
2-[carboxymethyl-[8-[[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]octyl]amino]acetic acid
CID 170115875
2-[4-(2-methylpropyl)phenyl]propanehydrazide
CID 2736674
N-[2-(2-hydroxyethoxy)ethyl]-2-[4-(2-methylpropyl)phenyl]propanamide
CID 85068622
N-[(4-chlorophenyl)methyl]-2-[4-(2-methylpropyl)phenyl]propanamide
CID 162646835
N,2-bis[4-(2-methylpropyl)phenyl]propanamide
CID 3436173
triethyl-[3-[2-[4-(2-methylpropyl)phenyl]propanoylamino]propyl]azanium
CID 22218584

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(2-methylpropyl)phenyl]propanoylamino]propanoic acid?
The IUPAC name of 3-[2-[4-(2-methylpropyl)phenyl]propanoylamino]propanoic acid (CID 85049753) is 3-[2-[4-(2-methylpropyl)phenyl]propanoylamino]propanoic acid.
What is the SMILES notation for 3-[2-[4-(2-methylpropyl)phenyl]propanoylamino]propanoic acid?
The canonical SMILES for 3-[2-[4-(2-methylpropyl)phenyl]propanoylamino]propanoic acid is CC(C)Cc1ccc(C(C)C(=O)NCCC(=O)O)cc1.
What is the InChIKey of 3-[2-[4-(2-methylpropyl)phenyl]propanoylamino]propanoic acid?
The InChIKey is KUKAFLQSHGSKQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-11(2)10-13-4-6-14(7-5-13)12(3)16(20)17-9-8-15(18)19/h4-7,11-12H,8-10H2,1-3H3,(H,17,20)(H,18,19).
What are the key properties of 3-[2-[4-(2-methylpropyl)phenyl]propanoylamino]propanoic acid?
3-[2-[4-(2-methylpropyl)phenyl]propanoylamino]propanoic acid has a molecular weight of 277.36 g/mol, XLogP of 2.58, 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]propanoylamino]propanoic acid is sourced from PubChem (CID 85049753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).