(2R)-3-[4-(2-cyclopropylethynyl)-3-fluorophenyl]-2-[(4-propan-2-ylbenzoyl)amino]propanoic acid

C24H24FNO3 — CID 58032377

IUPAC(2R)-3-[4-(2-cyclopropylethynyl)-3-fluorophenyl]-2-[(4-propan-2-ylbenzoyl)amino]propanoic acid
SMILESCC(C)c1ccc(C(=O)N[C@H](Cc2ccc(C#CC3CC3)c(F)c2)C(=O)O)cc1
InChIInChI=1S/C24H24FNO3/c1-15(2)18-9-11-20(12-10-18)23(27)26-22(24(28)29)14-17-6-8-19(21(25)13-17)7-5-16-3-4-16/h6,8-13,15-16,22H,3-4,14H2,1-2H3,(H,26,27)(H,28,29)/t22-/m1/s1
InChIKeyDKMJQYXXUYXMPP-JOCHJYFZSA-N
MW393.46 g/mol
LogP4.14
Rot. Bonds6

About (2R)-3-[4-(2-cyclopropylethynyl)-3-fluorophenyl]-2-[(4-propan-2-ylbenzoyl)amino]propanoic acid

(2R)-3-[4-(2-cyclopropylethynyl)-3-fluorophenyl]-2-[(4-propan-2-ylbenzoyl)amino]propanoic acid (PubChem CID 58032377) has the molecular formula C24H24FNO3 and a molecular weight of 393.46 g/mol. Its IUPAC name is (2R)-3-[4-(2-cyclopropylethynyl)-3-fluorophenyl]-2-[(4-propan-2-ylbenzoyl)amino]propanoic acid.

Molecular Properties

Compound Name(2R)-3-[4-(2-cyclopropylethynyl)-3-fluorophenyl]-2-[(4-propan-2-ylbenzoyl)amino]propanoic acid
PubChem CID58032377
Molecular FormulaC24H24FNO3
Molecular Weight393.46 g/mol
Exact Mass393.17
IUPAC Name(2R)-3-[4-(2-cyclopropylethynyl)-3-fluorophenyl]-2-[(4-propan-2-ylbenzoyl)amino]propanoic acid
SMILESCC(C)c1ccc(C(=O)N[C@H](Cc2ccc(C#CC3CC3)c(F)c2)C(=O)O)cc1
InChIInChI=1S/C24H24FNO3/c1-15(2)18-9-11-20(12-10-18)23(27)26-22(24(28)29)14-17-6-8-19(21(25)13-17)7-5-16-3-4-16/h6,8-13,15-16,22H,3-4,14H2,1-2H3,(H,26,27)(H,28,29)/t22-/m1/s1
InChIKeyDKMJQYXXUYXMPP-JOCHJYFZSA-N
XLogP4.14
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.46
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-hydroxy-2-[(4-propan-2-ylbenzoyl)amino]butanoic acid
CID 61243460
3-(4-fluorophenyl)-2-[(4-methylbenzoyl)amino]propanoic acid
CID 132893045
2-[[4-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]benzoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 3417680
(2S)-2-benzamido-3-naphthalen-2-ylpropanoic acid
CID 18652421
(2R)-2-benzamido-3-(3-fluorophenyl)propanoic acid
CID 15679298
5-methoxy-2-[(4-propan-2-ylbenzoyl)amino]pentanoic acid
CID 81085643
2-[(4-propan-2-ylbenzoyl)amino]propanoic acid
CID 16769025
(2S)-2-[(4-aminobenzoyl)amino]-3-(4-hydroxyphenyl)propanoic acid
CID 12804970
N-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-4-propan-2-ylbenzamide
CID 55835804
2-[(4-isocyanatobenzoyl)amino]-3-(4-isocyanatophenyl)propanoic acid
CID 88920387
(2S)-2-acetamido-3-(3-chloro-4-fluorophenyl)propanoic acid
CID 96845765
(2R)-2-[[4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)benzoyl]amino]-3-phenylpropanoic acid
CID 162641432

Frequently Asked Questions

What is the IUPAC name of (2R)-3-[4-(2-cyclopropylethynyl)-3-fluorophenyl]-2-[(4-propan-2-ylbenzoyl)amino]propanoic acid?
The IUPAC name of (2R)-3-[4-(2-cyclopropylethynyl)-3-fluorophenyl]-2-[(4-propan-2-ylbenzoyl)amino]propanoic acid (CID 58032377) is (2R)-3-[4-(2-cyclopropylethynyl)-3-fluorophenyl]-2-[(4-propan-2-ylbenzoyl)amino]propanoic acid.
What is the SMILES notation for (2R)-3-[4-(2-cyclopropylethynyl)-3-fluorophenyl]-2-[(4-propan-2-ylbenzoyl)amino]propanoic acid?
The canonical SMILES for (2R)-3-[4-(2-cyclopropylethynyl)-3-fluorophenyl]-2-[(4-propan-2-ylbenzoyl)amino]propanoic acid is CC(C)c1ccc(C(=O)N[C@H](Cc2ccc(C#CC3CC3)c(F)c2)C(=O)O)cc1.
What is the InChIKey of (2R)-3-[4-(2-cyclopropylethynyl)-3-fluorophenyl]-2-[(4-propan-2-ylbenzoyl)amino]propanoic acid?
The InChIKey is DKMJQYXXUYXMPP-JOCHJYFZSA-N. The full InChI is InChI=1S/C24H24FNO3/c1-15(2)18-9-11-20(12-10-18)23(27)26-22(24(28)29)14-17-6-8-19(21(25)13-17)7-5-16-3-4-16/h6,8-13,15-16,22H,3-4,14H2,1-2H3,(H,26,27)(H,28,29)/t22-/m1/s1.
What are the key properties of (2R)-3-[4-(2-cyclopropylethynyl)-3-fluorophenyl]-2-[(4-propan-2-ylbenzoyl)amino]propanoic acid?
(2R)-3-[4-(2-cyclopropylethynyl)-3-fluorophenyl]-2-[(4-propan-2-ylbenzoyl)amino]propanoic acid has a molecular weight of 393.46 g/mol, XLogP of 4.14, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[4-(2-cyclopropylethynyl)-3-fluorophenyl]-2-[(4-propan-2-ylbenzoyl)amino]propanoic acid is sourced from PubChem (CID 58032377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).