3-[[(S)-carboxy-(4-naphthalen-1-ylphenyl)methyl]carbamoyl-(2-methylpropyl)amino]-2-hydroxypropanoic acid

C26H28N2O6 — CID 70258122

IUPAC3-[[(S)-carboxy-(4-naphthalen-1-ylphenyl)methyl]carbamoyl-(2-methylpropyl)amino]-2-hydroxypropanoic acid
SMILESCC(C)CN(CC(O)C(=O)O)C(=O)N[C@H](C(=O)O)c1ccc(-c2cccc3ccccc23)cc1
InChIInChI=1S/C26H28N2O6/c1-16(2)14-28(15-22(29)24(30)31)26(34)27-23(25(32)33)19-12-10-18(11-13-19)21-9-5-7-17-6-3-4-8-20(17)21/h3-13,16,22-23,29H,14-15H2,1-2H3,(H,27,34)(H,30,31)(H,32,33)/t22?,23-/m0/s1
InChIKeyMPLHRMIFQURSKX-WCSIJFPASA-N
MW464.52 g/mol
LogP3.75
Rot. Bonds9

About 3-[[(S)-carboxy-(4-naphthalen-1-ylphenyl)methyl]carbamoyl-(2-methylpropyl)amino]-2-hydroxypropanoic acid

3-[[(S)-carboxy-(4-naphthalen-1-ylphenyl)methyl]carbamoyl-(2-methylpropyl)amino]-2-hydroxypropanoic acid (PubChem CID 70258122) has the molecular formula C26H28N2O6 and a molecular weight of 464.52 g/mol. Its IUPAC name is 3-[[(S)-carboxy-(4-naphthalen-1-ylphenyl)methyl]carbamoyl-(2-methylpropyl)amino]-2-hydroxypropanoic acid.

Molecular Properties

Compound Name3-[[(S)-carboxy-(4-naphthalen-1-ylphenyl)methyl]carbamoyl-(2-methylpropyl)amino]-2-hydroxypropanoic acid
PubChem CID70258122
Molecular FormulaC26H28N2O6
Molecular Weight464.52 g/mol
Exact Mass464.19
IUPAC Name3-[[(S)-carboxy-(4-naphthalen-1-ylphenyl)methyl]carbamoyl-(2-methylpropyl)amino]-2-hydroxypropanoic acid
SMILESCC(C)CN(CC(O)C(=O)O)C(=O)N[C@H](C(=O)O)c1ccc(-c2cccc3ccccc23)cc1
InChIInChI=1S/C26H28N2O6/c1-16(2)14-28(15-22(29)24(30)31)26(34)27-23(25(32)33)19-12-10-18(11-13-19)21-9-5-7-17-6-3-4-8-20(17)21/h3-13,16,22-23,29H,14-15H2,1-2H3,(H,27,34)(H,30,31)(H,32,33)/t22?,23-/m0/s1
InChIKeyMPLHRMIFQURSKX-WCSIJFPASA-N
XLogP3.75
TPSA127.17 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.52
LogP ≤ 53.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[(S)-carboxy-(4-naphthalen-1-ylphenyl)methyl]carbamoyl-(2-methylpropyl)amino]-2-hydroxypropanoic acid?
The IUPAC name of 3-[[(S)-carboxy-(4-naphthalen-1-ylphenyl)methyl]carbamoyl-(2-methylpropyl)amino]-2-hydroxypropanoic acid (CID 70258122) is 3-[[(S)-carboxy-(4-naphthalen-1-ylphenyl)methyl]carbamoyl-(2-methylpropyl)amino]-2-hydroxypropanoic acid.
What is the SMILES notation for 3-[[(S)-carboxy-(4-naphthalen-1-ylphenyl)methyl]carbamoyl-(2-methylpropyl)amino]-2-hydroxypropanoic acid?
The canonical SMILES for 3-[[(S)-carboxy-(4-naphthalen-1-ylphenyl)methyl]carbamoyl-(2-methylpropyl)amino]-2-hydroxypropanoic acid is CC(C)CN(CC(O)C(=O)O)C(=O)N[C@H](C(=O)O)c1ccc(-c2cccc3ccccc23)cc1.
What is the InChIKey of 3-[[(S)-carboxy-(4-naphthalen-1-ylphenyl)methyl]carbamoyl-(2-methylpropyl)amino]-2-hydroxypropanoic acid?
The InChIKey is MPLHRMIFQURSKX-WCSIJFPASA-N. The full InChI is InChI=1S/C26H28N2O6/c1-16(2)14-28(15-22(29)24(30)31)26(34)27-23(25(32)33)19-12-10-18(11-13-19)21-9-5-7-17-6-3-4-8-20(17)21/h3-13,16,22-23,29H,14-15H2,1-2H3,(H,27,34)(H,30,31)(H,32,33)/t22?,23-/m0/s1.
What are the key properties of 3-[[(S)-carboxy-(4-naphthalen-1-ylphenyl)methyl]carbamoyl-(2-methylpropyl)amino]-2-hydroxypropanoic acid?
3-[[(S)-carboxy-(4-naphthalen-1-ylphenyl)methyl]carbamoyl-(2-methylpropyl)amino]-2-hydroxypropanoic acid has a molecular weight of 464.52 g/mol, XLogP of 3.75, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(S)-carboxy-(4-naphthalen-1-ylphenyl)methyl]carbamoyl-(2-methylpropyl)amino]-2-hydroxypropanoic acid is sourced from PubChem (CID 70258122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).