3-[[4-[(1S)-1-[4-(4-phenylpyrazol-1-yl)anilino]butyl]benzoyl]amino]propanoic acid

C29H30N4O3 — CID 122190361

IUPAC3-[[4-[(1S)-1-[4-(4-phenylpyrazol-1-yl)anilino]butyl]benzoyl]amino]propanoic acid
SMILESCCC[C@H](Nc1ccc(-n2cc(-c3ccccc3)cn2)cc1)c1ccc(C(=O)NCCC(=O)O)cc1
InChIInChI=1S/C29H30N4O3/c1-2-6-27(22-9-11-23(12-10-22)29(36)30-18-17-28(34)35)32-25-13-15-26(16-14-25)33-20-24(19-31-33)21-7-4-3-5-8-21/h3-5,7-16,19-20,27,32H,2,6,17-18H2,1H3,(H,30,36)(H,34,35)/t27-/m0/s1
InChIKeyHIRNUSYVYKEUGW-MHZLTWQESA-N
MW482.58 g/mol
LogP5.70
Rot. Bonds11

About 3-[[4-[(1S)-1-[4-(4-phenylpyrazol-1-yl)anilino]butyl]benzoyl]amino]propanoic acid

3-[[4-[(1S)-1-[4-(4-phenylpyrazol-1-yl)anilino]butyl]benzoyl]amino]propanoic acid (PubChem CID 122190361) has the molecular formula C29H30N4O3 and a molecular weight of 482.58 g/mol. Its IUPAC name is 3-[[4-[(1S)-1-[4-(4-phenylpyrazol-1-yl)anilino]butyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[(1S)-1-[4-(4-phenylpyrazol-1-yl)anilino]butyl]benzoyl]amino]propanoic acid
PubChem CID122190361
Molecular FormulaC29H30N4O3
Molecular Weight482.58 g/mol
Exact Mass482.23
IUPAC Name3-[[4-[(1S)-1-[4-(4-phenylpyrazol-1-yl)anilino]butyl]benzoyl]amino]propanoic acid
SMILESCCC[C@H](Nc1ccc(-n2cc(-c3ccccc3)cn2)cc1)c1ccc(C(=O)NCCC(=O)O)cc1
InChIInChI=1S/C29H30N4O3/c1-2-6-27(22-9-11-23(12-10-22)29(36)30-18-17-28(34)35)32-25-13-15-26(16-14-25)33-20-24(19-31-33)21-7-4-3-5-8-21/h3-5,7-16,19-20,27,32H,2,6,17-18H2,1H3,(H,30,36)(H,34,35)/t27-/m0/s1
InChIKeyHIRNUSYVYKEUGW-MHZLTWQESA-N
XLogP5.70
TPSA96.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.58
LogP ≤ 55.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(1S)-1-[4-(4-phenylpyrazol-1-yl)anilino]butyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[(1S)-1-[4-(4-phenylpyrazol-1-yl)anilino]butyl]benzoyl]amino]propanoic acid (CID 122190361) is 3-[[4-[(1S)-1-[4-(4-phenylpyrazol-1-yl)anilino]butyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[(1S)-1-[4-(4-phenylpyrazol-1-yl)anilino]butyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[(1S)-1-[4-(4-phenylpyrazol-1-yl)anilino]butyl]benzoyl]amino]propanoic acid is CCC[C@H](Nc1ccc(-n2cc(-c3ccccc3)cn2)cc1)c1ccc(C(=O)NCCC(=O)O)cc1.
What is the InChIKey of 3-[[4-[(1S)-1-[4-(4-phenylpyrazol-1-yl)anilino]butyl]benzoyl]amino]propanoic acid?
The InChIKey is HIRNUSYVYKEUGW-MHZLTWQESA-N. The full InChI is InChI=1S/C29H30N4O3/c1-2-6-27(22-9-11-23(12-10-22)29(36)30-18-17-28(34)35)32-25-13-15-26(16-14-25)33-20-24(19-31-33)21-7-4-3-5-8-21/h3-5,7-16,19-20,27,32H,2,6,17-18H2,1H3,(H,30,36)(H,34,35)/t27-/m0/s1.
What are the key properties of 3-[[4-[(1S)-1-[4-(4-phenylpyrazol-1-yl)anilino]butyl]benzoyl]amino]propanoic acid?
3-[[4-[(1S)-1-[4-(4-phenylpyrazol-1-yl)anilino]butyl]benzoyl]amino]propanoic acid has a molecular weight of 482.58 g/mol, XLogP of 5.70, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(1S)-1-[4-(4-phenylpyrazol-1-yl)anilino]butyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 122190361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).