(2R,3S)-2-methyl-3-(4-methylphenyl)-3-[[2-[4-(pyrazol-1-ylmethyl)phenyl]acetyl]amino]propanoic acid

C23H25N3O3 — CID 177376271

IUPAC(2R,3S)-2-methyl-3-(4-methylphenyl)-3-[[2-[4-(pyrazol-1-ylmethyl)phenyl]acetyl]amino]propanoic acid
SMILESCc1ccc([C@@H](NC(=O)Cc2ccc(Cn3cccn3)cc2)[C@@H](C)C(=O)O)cc1
InChIInChI=1S/C23H25N3O3/c1-16-4-10-20(11-5-16)22(17(2)23(28)29)25-21(27)14-18-6-8-19(9-7-18)15-26-13-3-12-24-26/h3-13,17,22H,14-15H2,1-2H3,(H,25,27)(H,28,29)/t17-,22+/m1/s1
InChIKeyGXSFTGVLOAKALY-VGSWGCGISA-N
MW391.47 g/mol
LogP3.36
Rot. Bonds8

About (2R,3S)-2-methyl-3-(4-methylphenyl)-3-[[2-[4-(pyrazol-1-ylmethyl)phenyl]acetyl]amino]propanoic acid

(2R,3S)-2-methyl-3-(4-methylphenyl)-3-[[2-[4-(pyrazol-1-ylmethyl)phenyl]acetyl]amino]propanoic acid (PubChem CID 177376271) has the molecular formula C23H25N3O3 and a molecular weight of 391.47 g/mol. Its IUPAC name is (2R,3S)-2-methyl-3-(4-methylphenyl)-3-[[2-[4-(pyrazol-1-ylmethyl)phenyl]acetyl]amino]propanoic acid.

Molecular Properties

Compound Name(2R,3S)-2-methyl-3-(4-methylphenyl)-3-[[2-[4-(pyrazol-1-ylmethyl)phenyl]acetyl]amino]propanoic acid
PubChem CID177376271
Molecular FormulaC23H25N3O3
Molecular Weight391.47 g/mol
Exact Mass391.19
IUPAC Name(2R,3S)-2-methyl-3-(4-methylphenyl)-3-[[2-[4-(pyrazol-1-ylmethyl)phenyl]acetyl]amino]propanoic acid
SMILESCc1ccc([C@@H](NC(=O)Cc2ccc(Cn3cccn3)cc2)[C@@H](C)C(=O)O)cc1
InChIInChI=1S/C23H25N3O3/c1-16-4-10-20(11-5-16)22(17(2)23(28)29)25-21(27)14-18-6-8-19(9-7-18)15-26-13-3-12-24-26/h3-13,17,22H,14-15H2,1-2H3,(H,25,27)(H,28,29)/t17-,22+/m1/s1
InChIKeyGXSFTGVLOAKALY-VGSWGCGISA-N
XLogP3.36
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-methyl-3-(4-methylphenyl)-3-[[2-[4-(pyrazol-1-ylmethyl)phenyl]acetyl]amino]propanoic acid?
The IUPAC name of (2R,3S)-2-methyl-3-(4-methylphenyl)-3-[[2-[4-(pyrazol-1-ylmethyl)phenyl]acetyl]amino]propanoic acid (CID 177376271) is (2R,3S)-2-methyl-3-(4-methylphenyl)-3-[[2-[4-(pyrazol-1-ylmethyl)phenyl]acetyl]amino]propanoic acid.
What is the SMILES notation for (2R,3S)-2-methyl-3-(4-methylphenyl)-3-[[2-[4-(pyrazol-1-ylmethyl)phenyl]acetyl]amino]propanoic acid?
The canonical SMILES for (2R,3S)-2-methyl-3-(4-methylphenyl)-3-[[2-[4-(pyrazol-1-ylmethyl)phenyl]acetyl]amino]propanoic acid is Cc1ccc([C@@H](NC(=O)Cc2ccc(Cn3cccn3)cc2)[C@@H](C)C(=O)O)cc1.
What is the InChIKey of (2R,3S)-2-methyl-3-(4-methylphenyl)-3-[[2-[4-(pyrazol-1-ylmethyl)phenyl]acetyl]amino]propanoic acid?
The InChIKey is GXSFTGVLOAKALY-VGSWGCGISA-N. The full InChI is InChI=1S/C23H25N3O3/c1-16-4-10-20(11-5-16)22(17(2)23(28)29)25-21(27)14-18-6-8-19(9-7-18)15-26-13-3-12-24-26/h3-13,17,22H,14-15H2,1-2H3,(H,25,27)(H,28,29)/t17-,22+/m1/s1.
What are the key properties of (2R,3S)-2-methyl-3-(4-methylphenyl)-3-[[2-[4-(pyrazol-1-ylmethyl)phenyl]acetyl]amino]propanoic acid?
(2R,3S)-2-methyl-3-(4-methylphenyl)-3-[[2-[4-(pyrazol-1-ylmethyl)phenyl]acetyl]amino]propanoic acid has a molecular weight of 391.47 g/mol, XLogP of 3.36, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-methyl-3-(4-methylphenyl)-3-[[2-[4-(pyrazol-1-ylmethyl)phenyl]acetyl]amino]propanoic acid is sourced from PubChem (CID 177376271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).